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
3.0810 0.5062 0.3770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 -0.1162 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8957 -1.2595 -0.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6209 0.5391 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5487 -0.0245 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7582 0.7127 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8609 0.1717 0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7213 1.9879 1.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6280 -1.3839 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9383 -0.0396 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6583 1.5235 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4977 2.5993 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1861 -1.4006 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1802 -2.1556 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6967 -1.6606 -0.5983 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