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
6.4935 2.3964 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8138 1.1050 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3864 1.0665 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6953 -0.2230 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3731 -0.1497 0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4366 -1.1321 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7614 -2.1707 -0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0799 -1.0663 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8050 -2.0102 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1415 -1.8852 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9996 -2.8028 0.6715 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5666 -0.7658 1.5208 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8478 -0.6104 2.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9516 -0.6589 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7314 0.4597 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8343 0.4173 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5507 2.2228 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4978 3.1085 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9718 2.8811 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7759 1.0132 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3536 0.2099 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8209 1.9048 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3220 1.2623 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6302 -0.2677 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2488 -1.0978 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1804 -0.1511 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5475 -2.9095 -0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8826 0.3899 2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0315 -1.3474 2.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9068 -0.5156 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0169 -1.6304 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7862 1.4331 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7273 0.3925 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7617 0.8371 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4591 0.9455 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0341 -0.6508 -1.1980 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