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
-4.6353 0.2631 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6594 1.2356 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3211 0.9719 0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6983 -0.2307 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3527 -1.1154 1.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3220 -0.5119 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3433 0.4352 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7238 0.2139 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3934 1.0873 -1.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3402 -0.9981 -0.5336 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6921 -1.2589 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5845 -0.2450 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5476 0.8732 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8779 -0.5218 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2486 -0.1998 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8981 2.2866 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7892 1.1846 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1660 -1.4490 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0935 1.3955 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8230 -1.1455 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 -2.3015 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8109 0.5919 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5144 -0.7566 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1266 0.1954 0.6647 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