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
3.1336 0.6157 0.5558 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9741 0.0346 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0183 -1.0230 -0.5310 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6771 0.5967 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4632 0.0820 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6962 0.7246 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6699 1.7863 1.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9525 0.2591 0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4866 -1.1598 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0598 0.1892 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6626 1.5171 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6656 0.9657 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0568 -2.0332 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5406 -1.4870 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0059 -1.0679 -1.7172 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