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
2.1196 1.6101 1.8824 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 1.2314 1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1094 1.9342 1.3987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8872 0.0366 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1146 -0.4671 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4686 0.0123 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3159 -0.6706 -1.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0435 1.1254 0.2578 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2207 -1.7646 -0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0491 2.4623 2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8691 -0.5069 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9330 1.1245 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6404 -2.1118 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0923 -1.5295 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4842 -2.4862 -0.1716 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