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
2.9241 -0.6268 -0.9698 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5803 -0.7663 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0992 -1.9077 -0.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8247 0.3561 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3889 0.4243 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3715 -0.6115 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5473 -0.3317 0.9378 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2421 -1.9434 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 1.7983 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4939 -1.4741 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4307 1.3071 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9767 -2.4481 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0141 2.4751 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6265 2.1571 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3357 1.5916 1.8441 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