Monomers
Bis(2-ethylhexyl) methylenesuccinate
Identifiers
IUPAC name
bis(2-ethylhexyl) 2-methylidenebutanedioate
InchI
InChI=1S/C21H38O4/c1-6-10-12-18(8-3)15-24-20(22)14-17(5)21(23)25-16-19(9-4)13-11-7-2/h18-19H,5-16H2,1-4H3
InchI Key
CGNRQCGWXXLTIA-UHFFFAOYSA-N
SMILES
CCCCC(COC(=O)CC(=C)C(=O)OCC(CCCC)CC)CC
Canonical SMILES
CCCCC(CC)COC(=O)CC(=C)C(=O)OCC(CC)CCCC
Isomeric SMILES
CCCCC(CC)COC(=O)CC(=C)C(=O)OCC(CC)CCCC
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C21H38O4
Heavy Atom Count
25
Molecular Weight
354.531
Exact Molecular Weight
354.277
Valence Electrons
146
Radical Electrons
0
tPSA
52.6
MolLogP
5.4519
H Bond Acceptors
4
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
63 62 0 0 0 0 0 0 0 0999 V2000
8.6186 0.2504 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6790 1.4045 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2692 1.0877 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7811 -0.0794 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3922 -0.5079 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3779 0.5975 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0925 0.0990 -0.5028 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9873 0.9478 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2004 2.1342 -1.0155 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3780 0.4919 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7250 0.9544 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1598 1.6594 1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0080 0.6523 1.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2257 1.0769 2.9150 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0046 -0.0672 1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2546 -0.3701 1.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1354 -1.1721 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4741 -0.5253 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2000 0.7761 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5625 1.4656 -1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2842 2.7555 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5354 -2.5481 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3385 -3.4436 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3236 -1.0774 0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2328 -2.2788 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6605 0.6659 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5814 -0.1640 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5270 -0.5160 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6375 1.6500 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0743 2.2769 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6737 2.0043 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2789 0.8590 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4555 -0.9441 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8551 0.1238 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1130 -1.3319 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2905 0.8919 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5802 1.4947 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5002 -0.5872 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0740 1.0360 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0917 1.9972 2.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1321 1.8956 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1454 -0.9470 2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7159 0.5945 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1057 -1.3232 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6143 -0.3459 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1926 -1.1815 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1698 0.6052 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5818 1.4643 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6490 1.6832 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2758 0.8178 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1994 3.4794 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8104 3.2253 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3461 2.5381 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5237 -2.4679 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4435 -3.0552 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4197 -3.4375 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9825 -4.4846 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1173 -3.2460 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5475 -0.3054 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2747 -1.4798 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8164 -2.9456 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2888 -2.0027 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1830 -2.8210 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 2 3
11 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
17 22 1 0
22 23 1 0
5 24 1 0
24 25 1 0
1 26 1 0
1 27 1 0
1 28 1 0
2 29 1 0
2 30 1 0
3 31 1 0
3 32 1 0
4 33 1 0
4 34 1 0
5 35 1 0
6 36 1 0
6 37 1 0
10 38 1 0
10 39 1 0
12 40 1 0
12 41 1 0
16 42 1 0
16 43 1 0
17 44 1 0
18 45 1 0
18 46 1 0
19 47 1 0
19 48 1 0
20 49 1 0
20 50 1 0
21 51 1 0
21 52 1 0
21 53 1 0
22 54 1 0
22 55 1 0
23 56 1 0
23 57 1 0
23 58 1 0
24 59 1 0
24 60 1 0
25 61 1 0
25 62 1 0
25 63 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers