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
1.3691 -1.5742 -2.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8787 -0.5407 -1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 0.6032 -2.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1766 -0.8007 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3452 -0.0122 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3705 1.4131 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9428 2.0771 1.3693 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1585 2.2417 -0.5571 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0174 -0.6638 1.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8129 -1.4077 -3.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0588 -1.9110 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5770 3.1464 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0021 -1.0661 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0645 0.0276 2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3676 -1.5328 1.9185 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