Compound Summary for: CID 10623

Molecular Formula: C8H8O4   Molecular Weight: 168.14672   InChIKey: JEQRBTDTEKWZBW-UHFFFAOYSA-N
Compound Information
CID 10623
Create Date: 2005-03-26
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 168.14672 [g/mol]
Molecular FormulaC8H8O4
XLogP3-AA0.8
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count1
Exact Mass168.042259
MonoIsotopic Mass168.042259
Topological Polar Surface Area63.6
Heavy Atom Count12
Formal Charge0
Complexity309
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count3
Feature 3D Donor Count1
Feature 3D Anion Count1
Feature 3D Ring Count1
Effective Rotor Count1
Conformer Sampling RMSD0.4
CID Conformer Count6
Descriptors
IUPAC Name3-acetyl-2-hydroxy-6-methylpyran-4-one
InChIInChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,11H,1-2H3
InChIKeyJEQRBTDTEKWZBW-UHFFFAOYSA-N
Canonical SMILESCC1=CC(=O)C(=C(O1)O)C(=O)C
Isomeric SMILESCC1=CC(=O)C(=C(O1)O)C(=O)C
Old Version Substance Information