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
2.8839 -1.3001 -0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5030 -1.1132 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 -2.0389 -0.8361 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8909 0.1093 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3460 0.5029 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4477 -0.2124 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6018 0.3778 -0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4708 -1.4497 -1.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6542 1.8739 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3268 -2.1851 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5817 0.8502 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2957 -2.0061 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8514 2.5518 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1499 2.2307 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5794 1.8090 1.3048 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