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
1.9282 1.4160 -0.5408 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6071 0.1663 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4972 -0.2353 -1.8989 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4926 -0.6302 -0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4786 -0.4219 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6550 0.7578 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6833 0.8348 1.6829 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1423 1.8751 0.9906 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5757 -1.4901 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8954 1.6393 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4443 -1.6199 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2265 2.8353 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9173 -1.4734 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0951 -2.4518 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3757 -1.2021 -0.4504 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