1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone

C9H16O2 — CID 42646159

IUPAC1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone
SMILESCC(=O)[C@@]1(C)CCCC[C@@H]1O
InChIInChI=1S/C9H16O2/c1-7(10)9(2)6-4-3-5-8(9)11/h8,11H,3-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyMENKWKGVBCHGEG-DTWKUNHWSA-N
MW156.22 g/mol
LogP1.52
Rot. Bonds1

About 1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone

1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone (PubChem CID 42646159) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone
PubChem CID42646159
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone
SMILESCC(=O)[C@@]1(C)CCCC[C@@H]1O
InChIInChI=1S/C9H16O2/c1-7(10)9(2)6-4-3-5-8(9)11/h8,11H,3-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyMENKWKGVBCHGEG-DTWKUNHWSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 126686787
1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone
CID 130753130
1-[(1S,2R)-2-hydroxy-1-methylcyclopentyl]propan-1-one
CID 11686947
[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
CID 11062866
2,2-dimethylcyclohexan-1-ol
CID 557637
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
(5R,11S)-spiro[5.5]undecane-5,11-diol
CID 10997722
(2S)-2-amino-1-methylcyclohexane-1-carboxylic acid
CID 67285208
1-[(1R,2R)-2-hydroxy-1-(4-methylpent-3-enyl)cyclohexyl]ethanone
CID 102050999
(4S,5R)-spiro[4.5]decane-4,10-diol
CID 135069767
(4S,5R,10R)-spiro[4.5]decane-4,10-diol
CID 14934378
trans-(1S,2R)-2-amino-1-methylcycloheptane-1-carboxylic acid
CID 67314910

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone?
The IUPAC name of 1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone (CID 42646159) is 1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone.
What is the SMILES notation for 1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone?
The canonical SMILES for 1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone is CC(=O)[C@@]1(C)CCCC[C@@H]1O.
What is the InChIKey of 1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone?
The InChIKey is MENKWKGVBCHGEG-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(10)9(2)6-4-3-5-8(9)11/h8,11H,3-6H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of 1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone?
1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone has a molecular weight of 156.22 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone is sourced from PubChem (CID 42646159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).