Monomers
Dioctyl fumarate
Identifiers
IUPAC name
dioctyl (E)-but-2-enedioate
InchI
InChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3/b16-15+
InchI Key
TVWTZAGVNBPXHU-FOCLMDBBSA-N
SMILES
CCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCC
Canonical SMILES
CCCCCCCCOC(=O)C=CC(=O)OCCCCCCCC
Isomeric SMILES
CCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCC
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C20H36O4
Heavy Atom Count
24
Molecular Weight
340.504
Exact Molecular Weight
340.2614
Valence Electrons
140
Radical Electrons
0
tPSA
52.6
MolLogP
5.35
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
60 59 0 0 0 0 0 0 0 0999 V2000
-10.7552 0.0154 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1807 0.5767 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6521 0.5866 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1410 -0.8033 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6264 -0.8593 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9836 -0.3379 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4785 -0.4074 1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9700 0.4053 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5613 0.3946 -0.0979 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6673 0.8376 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1559 1.3040 1.9268 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2268 0.8044 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3132 0.3335 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7682 0.3064 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2605 -0.1492 -1.6502 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6296 0.7637 0.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0324 0.7708 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5343 -0.6233 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0506 -0.6963 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5997 0.0512 -1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0949 -0.0702 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6824 0.5038 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2034 0.4146 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5772 -1.0529 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8009 0.3558 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7520 -1.0940 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1192 0.3713 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5584 1.5817 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5010 -0.0728 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3362 0.9721 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3262 1.3107 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5638 -1.2722 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4283 -1.3945 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3110 -0.2742 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2990 -1.8996 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3370 0.6929 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2853 -0.9891 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1438 -1.4666 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0272 -0.0445 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3782 1.4524 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3367 0.0177 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4041 1.1698 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3055 -0.0314 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4528 1.2778 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2847 1.4032 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1396 -1.0789 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1432 -1.2142 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3192 -1.7654 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4178 -0.3778 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2000 -0.4155 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3729 1.1404 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4161 -1.1330 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4467 0.5710 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4094 1.5716 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3467 0.0309 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5801 0.9973 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5658 0.8425 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8853 -1.2691 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6873 -1.7025 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3903 -1.3329 0.7532 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 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 2 3
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
1 25 1 0
1 26 1 0
1 27 1 0
2 28 1 0
2 29 1 0
3 30 1 0
3 31 1 0
4 32 1 0
4 33 1 0
5 34 1 0
5 35 1 0
6 36 1 0
6 37 1 0
7 38 1 0
7 39 1 0
8 40 1 0
8 41 1 0
12 42 1 0
13 43 1 0
17 44 1 0
17 45 1 0
18 46 1 0
18 47 1 0
19 48 1 0
19 49 1 0
20 50 1 0
20 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
24 58 1 0
24 59 1 0
24 60 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers