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
3.1591 -0.6737 -0.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9554 -0.0072 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9557 1.2281 -0.4638 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7285 -0.7149 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4588 -0.1308 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6507 -0.9189 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 -2.1563 0.5026 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9152 -0.3657 0.3936 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5921 1.3296 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0205 -0.1195 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8038 -1.7976 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5830 -0.8025 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2332 1.5560 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0112 1.8961 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6312 1.6773 -0.0764 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