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
1.6631 1.8194 0.3458 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8333 0.4577 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0636 0.1758 0.8359 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8845 -0.5871 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3707 -0.4893 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1673 0.6698 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4135 0.5471 -0.5027 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7089 1.9559 -0.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1293 -1.8242 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1345 2.4642 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2886 -1.6136 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2218 2.7441 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8447 -2.3285 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7931 -2.3555 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2185 -1.6358 0.0416 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