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

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Related Compounds

2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one
CID 130149053
(2S,3R,5S,7R)-2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one
CID 102074323
2-(hydroxymethyl)-6-methyl-4-propan-2-ylcyclohexan-1-one
CID 23443017
(3S)-3-(hydroxymethyl)-5-methyloxolan-2-one
CID 70587872
(2S,4R,6R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)cyclohexan-1-one
CID 11047381
4-[(2R)-2-[(3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione
CID 16760040
6-(hydroxymethyl)-2,4-dimethylcyclohexen-1-ol
CID 145284011
1,3,5-trimethyl-2-methylidenecyclohexane
CID 58661247
3,7-dimethylbicyclo[3.3.1]nonan-9-one
CID 101110552
5-(hydroxymethyl)-3-methyloxolan-2-one
CID 13462626
(2R,3S,6S)-2-(hydroxymethyl)-6-methyl-3-propan-2-ylcyclohexan-1-one
CID 7054201
(2R)-2-methyl-4-(phenylmethoxymethyl)cyclobutan-1-one
CID 130283628

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).