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
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
-8.6052 1.9438 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3729 1.2655 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4046 0.0875 -1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1082 0.6123 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0474 -0.4719 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5097 -1.4911 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5485 -2.6116 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2196 -2.2046 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5652 -1.3604 0.1703 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2626 -0.8813 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8201 -1.2576 1.6052 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5870 -0.0223 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5651 0.5197 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5102 0.4087 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3106 -0.2630 1.7951 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7513 1.0702 0.7354 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6440 0.9305 1.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0957 -0.4780 2.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8010 -1.0846 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0472 -0.2517 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7708 -0.8240 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0054 -0.1295 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9325 1.2854 -1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4676 2.2816 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6847 2.2349 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4243 1.2021 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0181 2.8566 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9369 1.9653 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3487 0.9184 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8601 -0.6998 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2434 -0.3050 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2979 1.0325 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7256 1.4537 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1682 0.0628 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7303 -0.8651 -1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6925 -0.9863 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5288 -1.8991 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9965 -3.3629 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4785 -3.1770 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2828 -1.7258 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5517 -3.1027 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1390 0.2355 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9319 1.1863 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0950 1.3441 2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4739 1.6299 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3360 -1.1442 2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8804 -0.4018 2.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1987 -1.1526 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1917 -2.0951 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6433 0.7368 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6807 -0.2558 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0983 -0.9017 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9876 -1.9150 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4978 -0.6856 -1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7298 -0.1767 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3204 1.4451 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9834 1.5753 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4696 2.7150 -0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1517 3.1903 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5874 1.9940 0.6117 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