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
3.0285 -0.6774 0.6323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6477 -0.8074 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 -1.9666 0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8596 0.3535 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4193 0.4348 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3845 -0.6210 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5974 -0.3037 -0.5953 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2011 -1.9740 -0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9698 1.8329 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5737 -1.4818 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4304 1.3292 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8963 -2.5335 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3825 2.2457 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7619 1.7260 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1351 2.4433 -0.8204 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