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
2.8635 -0.2482 1.2770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4977 0.0847 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9911 0.6502 2.0993 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8505 -0.2626 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3781 -0.0718 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4652 0.5486 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6151 0.6277 -0.3801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3174 1.0519 1.4766 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7020 -0.5806 -1.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3510 -0.0292 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4804 -0.7809 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1313 1.0889 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6867 -1.0731 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0652 -1.2888 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8035 0.2830 -2.5763 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