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
3.1180 0.2178 -0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8269 -0.3226 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7962 -1.5627 0.1695 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6728 0.5450 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5422 0.0357 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7026 0.9087 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8686 0.4646 0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4818 2.2558 -0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7738 -1.4174 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8694 -0.3559 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 1.5848 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2178 2.9345 -0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2849 -1.6796 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8573 -1.5843 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3560 -2.0246 -0.5903 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