1-(1,3,5-trihydroxy-4-methylcyclohexyl)ethanone

C9H16O4 — CID 142134326

IUPAC1-(1,3,5-trihydroxy-4-methylcyclohexyl)ethanone
SMILESCC(=O)C1(O)CC(O)C(C)C(O)C1
InChIInChI=1S/C9H16O4/c1-5-7(11)3-9(13,6(2)10)4-8(5)12/h5,7-8,11-13H,3-4H2,1-2H3
InChIKeyVUYNWGUNLHFJPL-UHFFFAOYSA-N
MW188.22 g/mol
LogP-0.54
Rot. Bonds1

About 1-(1,3,5-trihydroxy-4-methylcyclohexyl)ethanone

1-(1,3,5-trihydroxy-4-methylcyclohexyl)ethanone (PubChem CID 142134326) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 1-(1,3,5-trihydroxy-4-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name1-(1,3,5-trihydroxy-4-methylcyclohexyl)ethanone
PubChem CID142134326
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name1-(1,3,5-trihydroxy-4-methylcyclohexyl)ethanone
SMILESCC(=O)C1(O)CC(O)C(C)C(O)C1
InChIInChI=1S/C9H16O4/c1-5-7(11)3-9(13,6(2)10)4-8(5)12/h5,7-8,11-13H,3-4H2,1-2H3
InChIKeyVUYNWGUNLHFJPL-UHFFFAOYSA-N
XLogP-0.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(1,3,5-trihydroxy-4-methylcyclohexyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,5-trihydroxy-4-methylcyclohexyl)ethanone?
The IUPAC name of 1-(1,3,5-trihydroxy-4-methylcyclohexyl)ethanone (CID 142134326) is 1-(1,3,5-trihydroxy-4-methylcyclohexyl)ethanone.
What is the SMILES notation for 1-(1,3,5-trihydroxy-4-methylcyclohexyl)ethanone?
The canonical SMILES for 1-(1,3,5-trihydroxy-4-methylcyclohexyl)ethanone is CC(=O)C1(O)CC(O)C(C)C(O)C1.
What is the InChIKey of 1-(1,3,5-trihydroxy-4-methylcyclohexyl)ethanone?
The InChIKey is VUYNWGUNLHFJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-7(11)3-9(13,6(2)10)4-8(5)12/h5,7-8,11-13H,3-4H2,1-2H3.
What are the key properties of 1-(1,3,5-trihydroxy-4-methylcyclohexyl)ethanone?
1-(1,3,5-trihydroxy-4-methylcyclohexyl)ethanone has a molecular weight of 188.22 g/mol, XLogP of -0.54, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,5-trihydroxy-4-methylcyclohexyl)ethanone is sourced from PubChem (CID 142134326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).