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
3.1184 -0.2536 -0.6353 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8577 0.2732 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8360 1.4822 -0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 -0.5446 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5482 -0.2802 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1217 0.9903 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3926 1.0224 0.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4576 2.1930 0.4697 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5701 -1.4209 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9328 0.2708 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8731 -1.6299 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8285 2.8208 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 -1.0111 -0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9159 -1.5967 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0987 -2.3157 -0.5392 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