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
-1.9476 -0.6028 1.6902 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9422 -1.4163 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9984 -2.6143 1.7027 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1215 -1.0894 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4251 0.0064 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3256 1.2294 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3459 1.4395 0.5214 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0964 2.3883 -0.8811 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6368 0.0601 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8389 -0.9865 1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8318 -1.9371 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4843 3.2151 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3459 -0.6567 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3525 -0.1129 -2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0728 1.0773 -1.1352 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