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
-1.4215 1.8889 -0.5100 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8390 0.7168 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0780 0.5650 0.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9648 -0.3615 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3201 -0.4830 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2297 0.4791 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4872 0.1577 -0.2173 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9938 1.7408 -0.7177 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9210 -1.7931 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9706 2.6497 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4709 -1.2822 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5375 2.0298 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2388 -2.6307 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8894 -1.9826 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1273 -1.6945 1.8565 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