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
-3.0797 0.8471 -0.6183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9437 0.3180 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0604 -0.3311 1.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6490 0.5077 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4390 0.0065 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7165 0.2389 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7725 0.8967 -1.8054 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9091 -0.2529 -0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4294 -0.7803 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9634 0.9587 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 1.0886 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7206 -0.4672 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1860 -1.6935 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4766 -1.1147 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0184 -0.2224 2.0398 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