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
2.9740 1.3434 -0.2781 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9273 0.4500 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2112 -0.7674 -0.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5404 0.8649 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4516 0.0192 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8066 0.5207 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0294 1.7515 0.4225 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9084 -0.3228 0.3559 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2791 -1.4539 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9347 1.1092 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3763 1.9279 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8160 -0.0348 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4137 -1.8249 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1653 -1.6007 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2519 -1.9823 -0.0760 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