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
2.0165 1.7319 0.1243 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9714 0.4331 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0904 0.0301 1.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8926 -0.4781 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3122 -0.3785 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8879 0.7960 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2288 1.8464 -0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2422 0.7851 -0.9943 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2579 -1.5797 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8571 2.1588 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1227 -1.5082 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5907 1.6913 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3226 -2.0057 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2467 -1.1917 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8617 -2.3308 0.8274 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