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
-2.3865 0.1615 -0.6941 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6713 1.0021 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2530 2.0039 0.6217 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2702 0.7994 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4706 -0.1915 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8515 -0.2968 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5610 -1.2573 0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4647 0.6127 1.3232 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1486 -1.1834 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3955 0.2893 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2408 1.5134 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4322 0.8729 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5250 -0.7154 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0083 -1.6669 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6375 -1.9439 -1.0953 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