Monomers
Butanedioic acid, methyl, diisobutyl ester
Identifiers
IUPAC name
bis(2-methylpropyl) (E)-2-methylbut-2-enedioate
InchI
InChI=1S/C13H22O4/c1-9(2)7-16-12(14)6-11(5)13(15)17-8-10(3)4/h6,9-10H,7-8H2,1-5H3/b11-6+
InchI Key
GSWRSQKYPYOMBE-IZZDOVSWSA-N
SMILES
CC(COC(=O)/C=C(/C(=O)OCC(C)C)\C)C
Canonical SMILES
CC(C)COC(=O)C=C(C)C(=O)OCC(C)C
Isomeric SMILES
CC(C)COC(=O)/C=C(\C)/C(=O)OCC(C)C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C13H22O4
Heavy Atom Count
17
Molecular Weight
242.315
Exact Molecular Weight
242.1518
Valence Electrons
98
Radical Electrons
0
tPSA
52.6
MolLogP
2.3311
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
39 38 0 0 0 0 0 0 0 0999 V2000
5.1993 -0.8898 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2258 -0.4477 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1506 0.6076 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9174 -0.0305 -0.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7060 0.6616 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7990 1.8676 0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4563 0.0261 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6784 0.6809 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9503 0.0407 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9621 -1.1680 -1.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1435 0.7320 -0.7634 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4082 0.2076 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7794 -0.9343 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1538 -1.4949 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7683 -0.5028 1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7010 2.1084 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5788 0.0319 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5629 -0.0063 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1295 -1.0035 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8105 -1.7743 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8999 -1.3057 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0456 0.9557 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3089 1.4702 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4520 -1.0090 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1544 1.0198 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5029 -0.0576 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0327 -1.7223 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5342 -1.9971 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7722 -0.6066 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0092 -2.1962 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7992 -0.1769 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4227 -1.3384 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0866 0.3814 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7470 2.5281 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1103 2.6804 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3591 2.2499 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8587 -0.4461 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6250 1.1255 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3490 -0.2675 -0.2191 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 2 0
5 7 1 0
7 8 2 3
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
8 16 1 0
2 17 1 0
1 18 1 0
1 19 1 0
1 20 1 0
2 21 1 0
3 22 1 0
3 23 1 0
7 24 1 0
12 25 1 0
12 26 1 0
13 27 1 0
14 28 1 0
14 29 1 0
14 30 1 0
15 31 1 0
15 32 1 0
15 33 1 0
16 34 1 0
16 35 1 0
16 36 1 0
17 37 1 0
17 38 1 0
17 39 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers