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
3.1203 0.0008 -0.3482 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8156 0.4003 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6727 1.5524 0.3711 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7227 -0.5079 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5461 -0.3418 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1936 0.8460 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4805 0.7939 0.6439 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6503 2.0510 0.8409 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4221 -1.5476 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8932 0.6736 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0413 -1.5091 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0552 2.9579 0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4345 -1.1627 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4466 -2.2453 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0369 -1.9614 -1.2430 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