Monomers
Dibutyl maleate
Identifiers
IUPAC name
dibutyl (Z)-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-FPLPWBNLSA-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
6.9966 -0.5401 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0964 0.5087 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6333 0.1685 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8298 1.2644 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4440 1.0912 -0.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7234 0.0305 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3730 -0.8666 -1.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2844 -0.0967 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3452 -1.1426 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7858 -1.3171 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3504 -2.3195 -1.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5930 -0.3845 -0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9918 -0.5962 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6379 0.5517 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1267 0.2804 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7218 0.1797 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0160 -0.1195 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6394 -0.8837 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0858 -1.4389 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2901 1.4838 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2975 0.5238 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3493 0.1348 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3744 -0.7852 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1865 1.3612 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0811 2.2238 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3192 0.6477 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 -1.9037 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3844 -0.5714 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2371 -1.5621 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2194 0.7257 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5078 1.4773 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6011 1.0891 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3573 -0.6771 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4889 1.0717 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8392 0.1664 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4191 -0.7211 -1.2356 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