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
1.8700 1.5400 0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9604 0.2233 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1456 -0.2208 -0.2637 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8517 -0.6822 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4184 -0.4529 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0706 0.7790 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3550 0.7460 0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5340 2.0094 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3505 -1.6446 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6069 2.1852 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1034 -1.7519 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0289 2.8329 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8244 -2.4982 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8122 -1.8129 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1439 -1.2523 -0.9216 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