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
2.6231 -0.5667 -1.6733 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4543 0.0706 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2482 1.1751 -1.7102 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6542 -0.5427 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4198 -0.1799 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1377 1.0315 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2028 1.2279 0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7796 2.0147 -0.6595 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9839 -1.1275 1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3587 -0.0100 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0449 -1.5419 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5034 2.5983 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0391 -0.9296 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4217 -1.0673 2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8955 -2.1524 1.0544 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