Monomers
Diethyl maleate
Identifiers
IUPAC name
diethyl (Z)-but-2-enedioate
InchI
InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-
InchI Key
IEPRKVQEAMIZSS-WAYWQWQTSA-N
SMILES
CCOC(=O)/C=C\C(=O)OCC
Canonical SMILES
CCOC(=O)C=CC(=O)OCC
Isomeric SMILES
CCOC(=O)/C=C\C(=O)OCC
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C8H12O4
Heavy Atom Count
12
Molecular Weight
172.18
Exact Molecular Weight
172.0736
Valence Electrons
68
Radical Electrons
0
tPSA
52.6
MolLogP
0.6688
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
24 23 0 0 0 0 0 0 0 0999 V2000
5.2983 0.5409 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1692 0.3473 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9215 0.2076 -0.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7618 0.0210 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8350 -0.0239 1.7510 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4509 -0.1289 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6423 -0.3078 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9555 -0.4587 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0996 -0.4241 -1.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0516 -0.6414 0.8070 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3718 -0.7986 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8513 0.3820 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1091 1.0858 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9562 1.2098 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7152 -0.4003 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1856 1.1462 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3446 -0.6086 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3172 -0.0997 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5074 -0.3372 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0296 -0.8682 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5167 -1.7700 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1561 0.6878 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0946 1.1873 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7878 0.0517 -0.9935 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 2 0
4 6 1 0
6 7 2 3
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
1 13 1 0
1 14 1 0
1 15 1 0
2 16 1 0
2 17 1 0
6 18 1 0
7 19 1 0
11 20 1 0
11 21 1 0
12 22 1 0
12 23 1 0
12 24 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers