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
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
6.0070 -0.0295 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3952 -0.9488 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8937 -0.1640 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8481 0.8614 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6254 0.5288 0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1157 0.0452 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8901 -0.1925 -2.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6782 -0.2341 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1626 0.0159 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5837 -0.2430 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0305 -0.6968 -1.5294 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4804 0.0035 0.5714 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8398 -0.2614 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5621 0.1109 1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0311 -0.1747 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5669 0.6427 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9914 0.3216 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2271 -0.5743 -2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3866 0.8658 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2953 -1.5361 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6959 -1.6640 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5504 -0.8517 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7836 0.3554 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3611 1.6853 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6523 1.4120 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3281 -0.6190 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1966 0.4073 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2492 0.3386 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0568 -1.3311 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1693 -0.5728 2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3613 1.1648 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6256 0.0391 2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1261 -1.2537 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3367 0.1924 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0775 1.6528 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6626 0.7038 0.3781 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