Monomers
Dibutyl fumarate
Identifiers
IUPAC name
dibutyl (E)-but-2-enedioate
InchI
InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+
InchI Key
JBSLOWBPDRZSMB-BQYQJAHWSA-N
SMILES
CCCCOC(=O)/C=C/C(=O)OCCCC
Canonical SMILES
CCCCOC(=O)C=CC(=O)OCCCC
Isomeric SMILES
CCCCOC(=O)/C=C/C(=O)OCCCC
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C12H20O4
Heavy Atom Count
16
Molecular Weight
228.288
Exact Molecular Weight
228.1362
Valence Electrons
92
Radical Electrons
0
tPSA
52.6
MolLogP
2.2292
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
36 35 0 0 0 0 0 0 0 0999 V2000
-4.3526 0.2795 -1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5057 -0.4766 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1554 -1.3950 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5449 -0.7389 1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3505 -0.0639 1.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1796 -0.6215 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1908 -1.8512 0.4301 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9584 0.1266 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1192 -0.4805 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 0.2141 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4359 1.4427 0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4889 -0.4319 -0.6968 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7128 0.1877 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3195 0.8025 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6476 1.4605 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5865 0.4015 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5506 -0.4046 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7274 0.7729 -2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9967 1.0562 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9241 -1.1136 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2963 0.2461 -0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5439 -2.2213 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1068 -1.8727 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2808 -0.0050 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4618 -1.5232 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8988 1.1807 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1153 -1.5611 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5507 0.9774 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4378 -0.5354 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5273 0.0359 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6558 1.6052 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5551 2.2883 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0735 1.7727 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6114 0.7567 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4592 -0.5395 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3552 0.2285 -1.6430 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 2 0
6 8 1 0
8 9 2 3
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
1 17 1 0
1 18 1 0
1 19 1 0
2 20 1 0
2 21 1 0
3 22 1 0
3 23 1 0
4 24 1 0
4 25 1 0
8 26 1 0
9 27 1 0
13 28 1 0
13 29 1 0
14 30 1 0
14 31 1 0
15 32 1 0
15 33 1 0
16 34 1 0
16 35 1 0
16 36 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers