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
3.1692 -0.8493 0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7908 -0.8607 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2384 -1.9215 -0.3979 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9638 0.2723 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3420 0.2881 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0841 1.4732 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5254 2.5358 1.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4802 1.5072 0.6638 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0965 -0.9058 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7655 -1.4424 -0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4892 1.1719 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9779 2.3906 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9016 -1.7974 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8108 -1.1294 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1985 -0.7327 -0.1046 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