2,3,4-trihydroxy-6-methylcyclohexan-1-one

C7H12O4 — CID 552230

IUPAC2,3,4-trihydroxy-6-methylcyclohexan-1-one
SMILESCC1CC(O)C(O)C(O)C1=O
InChIInChI=1S/C7H12O4/c1-3-2-4(8)6(10)7(11)5(3)9/h3-4,6-8,10-11H,2H2,1H3
InChIKeyFQFXYFNHFVFHPV-UHFFFAOYSA-N
MW160.17 g/mol
LogP-1.32
Rot. Bonds

About 2,3,4-trihydroxy-6-methylcyclohexan-1-one

2,3,4-trihydroxy-6-methylcyclohexan-1-one (PubChem CID 552230) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 2,3,4-trihydroxy-6-methylcyclohexan-1-one.

Molecular Properties

Compound Name2,3,4-trihydroxy-6-methylcyclohexan-1-one
PubChem CID552230
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name2,3,4-trihydroxy-6-methylcyclohexan-1-one
SMILESCC1CC(O)C(O)C(O)C1=O
InChIInChI=1S/C7H12O4/c1-3-2-4(8)6(10)7(11)5(3)9/h3-4,6-8,10-11H,2H2,1H3
InChIKeyFQFXYFNHFVFHPV-UHFFFAOYSA-N
XLogP-1.32
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trihydroxy-6-methylcyclohexan-1-one?
The IUPAC name of 2,3,4-trihydroxy-6-methylcyclohexan-1-one (CID 552230) is 2,3,4-trihydroxy-6-methylcyclohexan-1-one.
What is the SMILES notation for 2,3,4-trihydroxy-6-methylcyclohexan-1-one?
The canonical SMILES for 2,3,4-trihydroxy-6-methylcyclohexan-1-one is CC1CC(O)C(O)C(O)C1=O.
What is the InChIKey of 2,3,4-trihydroxy-6-methylcyclohexan-1-one?
The InChIKey is FQFXYFNHFVFHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-2-4(8)6(10)7(11)5(3)9/h3-4,6-8,10-11H,2H2,1H3.
What are the key properties of 2,3,4-trihydroxy-6-methylcyclohexan-1-one?
2,3,4-trihydroxy-6-methylcyclohexan-1-one has a molecular weight of 160.17 g/mol, XLogP of -1.32, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trihydroxy-6-methylcyclohexan-1-one is sourced from PubChem (CID 552230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).