Monomers
Citraconic acid
Identifiers
IUPAC name
(Z)-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-IHWYPQMZSA-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
3.0512 0.6481 -0.9848 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9117 0.0368 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1468 -1.0271 0.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5974 0.6391 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4540 0.0718 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7846 0.6937 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8737 1.7709 -0.7981 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9088 0.1368 0.3795 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3129 -1.2007 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9254 0.6143 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4491 1.5726 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8307 0.5358 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3371 -1.0008 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0585 -1.9644 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3125 -1.5268 1.1397 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