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
3.0867 0.0780 -0.2769 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8196 -0.4496 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6272 -1.6754 -0.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7058 0.4632 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5437 0.0756 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6026 1.0353 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7924 0.6581 0.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2819 2.3760 0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8584 -1.3658 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9034 -0.4676 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8809 1.5539 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0013 3.0765 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4138 -1.9451 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5707 -1.8557 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9587 -1.5574 0.0605 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