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
2.8641 0.8938 -0.7875 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5201 0.9599 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1284 2.0681 0.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 -0.2598 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4455 -0.4725 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3561 0.4930 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5376 0.0888 0.9078 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1313 1.8144 0.7796 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 -1.9266 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4149 1.7445 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3059 -1.1990 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8186 2.5298 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 -2.4959 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6615 -2.2031 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9562 -2.0354 0.1533 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