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
2.3335 -2.2625 0.5078 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6606 -1.0098 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3175 -0.0768 0.9779 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3545 -0.9442 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4177 0.0731 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1708 1.4297 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8901 1.8136 0.7741 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1486 2.4258 0.0273 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8090 -0.1189 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2731 -2.3463 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0370 -1.9342 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9238 3.3758 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8446 0.5566 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9682 -1.1648 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5095 0.1828 -0.0067 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