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
3.0850 -0.5315 -0.3635 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -0.7377 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2718 -1.8839 -0.5986 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8064 0.3489 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5116 0.1479 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 1.2758 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5901 1.1026 0.4356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8714 2.5422 0.6997 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1164 -1.1611 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7296 -1.3007 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2371 1.3168 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4780 3.3542 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8084 -1.9554 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9004 -1.4408 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2171 -1.0773 -0.1913 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