trans-(2S,6S)-2-(hydroxymethyl)-4,6-dimethylcyclohexan-1-one

C9H16O2 — CID 67149597

IUPACtrans-(2S,6S)-2-(hydroxymethyl)-4,6-dimethylcyclohexan-1-one
SMILESCC1C[C@@H](CO)C(=O)[C@@H](C)C1
InChIInChI=1S/C9H16O2/c1-6-3-7(2)9(11)8(4-6)5-10/h6-8,10H,3-5H2,1-2H3/t6?,7-,8-/m0/s1
InChIKeyXKQPRQGTOYLWPL-ALKRTJFJSA-N
MW156.22 g/mol
LogP1.23
Rot. Bonds1

About trans-(2S,6S)-2-(hydroxymethyl)-4,6-dimethylcyclohexan-1-one

trans-(2S,6S)-2-(hydroxymethyl)-4,6-dimethylcyclohexan-1-one (PubChem CID 67149597) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is trans-(2S,6S)-2-(hydroxymethyl)-4,6-dimethylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,6S)-2-(hydroxymethyl)-4,6-dimethylcyclohexan-1-one
PubChem CID67149597
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nametrans-(2S,6S)-2-(hydroxymethyl)-4,6-dimethylcyclohexan-1-one
SMILESCC1C[C@@H](CO)C(=O)[C@@H](C)C1
InChIInChI=1S/C9H16O2/c1-6-3-7(2)9(11)8(4-6)5-10/h6-8,10H,3-5H2,1-2H3/t6?,7-,8-/m0/s1
InChIKeyXKQPRQGTOYLWPL-ALKRTJFJSA-N
XLogP1.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze trans-(2S,6S)-2-(hydroxymethyl)-4,6-dimethylcyclohexan-1-one 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 trans-(2S,6S)-2-(hydroxymethyl)-4,6-dimethylcyclohexan-1-one?
The IUPAC name of trans-(2S,6S)-2-(hydroxymethyl)-4,6-dimethylcyclohexan-1-one (CID 67149597) is trans-(2S,6S)-2-(hydroxymethyl)-4,6-dimethylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,6S)-2-(hydroxymethyl)-4,6-dimethylcyclohexan-1-one?
The canonical SMILES for trans-(2S,6S)-2-(hydroxymethyl)-4,6-dimethylcyclohexan-1-one is CC1C[C@@H](CO)C(=O)[C@@H](C)C1.
What is the InChIKey of trans-(2S,6S)-2-(hydroxymethyl)-4,6-dimethylcyclohexan-1-one?
The InChIKey is XKQPRQGTOYLWPL-ALKRTJFJSA-N. The full InChI is InChI=1S/C9H16O2/c1-6-3-7(2)9(11)8(4-6)5-10/h6-8,10H,3-5H2,1-2H3/t6?,7-,8-/m0/s1.
What are the key properties of trans-(2S,6S)-2-(hydroxymethyl)-4,6-dimethylcyclohexan-1-one?
trans-(2S,6S)-2-(hydroxymethyl)-4,6-dimethylcyclohexan-1-one has a molecular weight of 156.22 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,6S)-2-(hydroxymethyl)-4,6-dimethylcyclohexan-1-one is sourced from PubChem (CID 67149597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).