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
4.7921 0.4174 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3233 -0.9190 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0354 -1.2648 -0.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9378 -0.5055 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 0.5266 0.9751 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5819 -0.8098 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4252 -0.0446 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7987 -0.3409 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0088 -1.3662 -0.8516 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8715 0.4331 0.1933 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2094 0.1436 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1142 1.2103 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5705 0.7989 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3561 0.2727 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0057 1.1499 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4436 -0.9600 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0295 -1.7017 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3946 -1.6817 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2874 0.8605 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5543 -0.8377 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3378 0.1471 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0963 2.0869 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1460 0.8285 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7783 1.5563 1.3807 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