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
3.3337 -0.1376 -0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9913 -0.3619 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8412 -0.9696 1.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9013 0.1122 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3764 0.0358 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1296 -0.5626 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5668 -1.1195 1.8151 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5321 -0.5689 0.9175 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 0.6616 -1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0859 -0.5317 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2134 0.6410 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0225 -0.9180 1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6859 1.4199 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1930 1.0813 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5638 -0.1935 -1.9385 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