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
-1.7055 -1.7283 0.4008 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7703 -0.6861 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8601 -0.6181 -1.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7747 0.3252 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 0.4750 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9723 -0.3506 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1506 -0.0394 1.2831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4750 -1.4812 1.4629 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2398 1.6580 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4962 -2.0606 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0317 1.1167 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0099 -2.3415 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8071 2.0436 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9910 1.2481 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6081 2.4393 -1.0139 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