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
2.9653 -0.6124 0.8202 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8172 0.0632 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9841 1.2651 0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6013 -0.6546 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 -0.2387 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9388 1.0937 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1473 1.3458 -1.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1356 2.2156 -0.6915 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7022 -1.2498 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7900 -0.1037 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6217 -1.7598 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4336 3.0835 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9094 -1.3305 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5850 -0.8855 0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3634 -2.2318 0.0502 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