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
3.2277 0.4567 0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8659 0.6622 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4735 1.8527 -0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9063 -0.4367 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3912 -0.2786 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2608 -1.4289 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8119 -2.5988 0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6404 -1.2917 0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9751 1.0721 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9036 1.1635 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3295 -1.4538 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2395 -2.0082 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6370 1.5422 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6689 1.7134 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0819 1.0337 -0.1667 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