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
2.0373 1.6295 -0.4592 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8422 0.3822 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7762 -0.0310 -1.7623 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7344 -0.5155 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3236 -0.3581 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6636 0.7925 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0123 1.8366 0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8779 0.7740 1.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2984 -1.5211 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8490 2.2130 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7950 -1.5057 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2383 1.6682 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2896 -2.0594 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3154 -1.1104 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0397 -2.1948 0.8268 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