Monomers
Mesaconic acid
Identifiers
IUPAC name
(E)-2-methylbut-2-enedioic acid
InchI
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
InchI Key
HNEGQIOMVPPMNR-NSCUHMNNSA-N
SMILES
OC(=O)/C=C(/C(=O)O)\C
Canonical SMILES
CC(=CC(=O)O)C(=O)O
Isomeric SMILES
C/C(=C\C(=O)O)/C(=O)O
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C5H6O4
Heavy Atom Count
9
Molecular Weight
130.099
Exact Molecular Weight
130.0266
Valence Electrons
50
Radical Electrons
0
tPSA
74.6
MolLogP
0.1019
H Bond Acceptors
2
H Bond Donors
2
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
15 14 0 0 0 0 0 0 0 0999 V2000
3.0315 -0.9003 0.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8757 -0.1122 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0862 1.0915 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5554 -0.6830 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6075 -0.1506 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9411 1.1948 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1704 1.5459 -0.3441 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0427 2.2108 -0.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7877 -1.1101 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8996 -0.4908 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5825 -1.7933 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2970 3.1711 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6455 -0.7447 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4774 -2.1189 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0613 -1.1101 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
6 7 2 0
6 8 1 0
5 9 1 0
1 10 1 0
4 11 1 0
8 12 1 0
9 13 1 0
9 14 1 0
9 15 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers