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
1.3268 2.1123 0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0356 1.9387 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6964 3.0329 0.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7736 0.7092 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3831 -0.5048 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9785 -0.9367 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2387 -2.1965 -0.3211 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1254 -0.1803 -0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4466 -1.5900 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7431 2.8844 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8964 0.8131 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9329 -0.5030 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 -2.5717 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8399 -1.6458 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2575 -1.3618 0.6072 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