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
-2.3481 0.5005 0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7891 -0.7306 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6312 -1.7106 0.3724 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 -1.0206 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5812 -0.1938 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5457 1.2339 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6686 1.8709 -0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5440 2.0725 -0.1628 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9970 -0.8147 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2589 0.6963 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1081 -2.0975 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5265 2.9979 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5458 -0.2668 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3520 -0.6485 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9052 -1.8889 -0.1596 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