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
1.0551 -1.6904 -2.4412 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9051 -1.1602 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7260 -1.5899 -0.3108 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1251 -0.1877 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2462 0.2973 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2834 1.2774 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4129 1.7454 1.8246 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1678 1.7189 -0.2951 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6556 -0.1215 1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 -2.6118 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8153 0.1627 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4384 2.7120 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7118 0.1721 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4509 0.4766 2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5426 -1.2008 1.6476 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