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
-2.4338 0.1176 0.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7202 -0.8949 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3658 -1.8533 -0.7782 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2427 -0.8854 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4711 0.0972 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9129 0.0631 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6217 0.9936 0.4836 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5166 -1.0011 -0.6233 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1764 1.2455 0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3798 0.3920 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2623 -1.7147 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5082 -1.2218 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5998 1.9485 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7456 0.9163 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8283 1.7974 0.1207 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