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
3.1360 -0.1278 0.4186 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7706 -0.4670 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5245 -1.6205 0.7984 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7575 0.4311 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5072 0.1020 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5304 1.0532 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7223 0.7020 -0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1874 2.3137 -1.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9565 -1.2324 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8548 -0.8146 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0455 1.4105 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9442 3.0026 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6749 -1.3729 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0780 -1.3078 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4879 -2.0721 -0.2125 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