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
3.0289 0.5532 -1.0176 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8484 -0.0545 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0309 -1.0314 0.2127 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5573 0.4635 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5545 -0.0710 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8489 0.4915 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9305 -0.0025 -0.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8953 1.5775 -1.7239 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4978 -1.2466 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9194 0.3782 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5044 1.3247 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6576 2.2684 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0081 -2.1037 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5430 -1.5808 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0303 -0.9666 1.3581 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