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
2.3227 -0.3602 0.7346 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9853 -0.0633 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9215 0.0448 -1.4248 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6116 0.1244 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4207 0.0289 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7677 0.2274 -0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9296 0.4908 -1.9134 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8761 0.1349 0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2502 -0.2839 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3094 -0.3114 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4368 0.3523 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7969 0.4853 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2103 -0.1892 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3907 0.5405 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2735 -1.2215 1.4347 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