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
2.3270 0.7044 -0.1176 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9826 -0.5837 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 -1.3959 0.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5826 -1.0218 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4240 -0.2170 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7769 -0.7254 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0207 -1.9127 0.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8502 0.1259 0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1861 1.2238 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2929 1.0020 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3897 -2.0480 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7393 0.0253 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3612 1.7675 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1943 1.7293 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 1.3262 -1.1693 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