1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone

C9H16O2 — CID 59752307

IUPAC1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone
SMILESCC(=O)[C@@H]1CC[C@@H](C)C[C@@H]1O
InChIInChI=1S/C9H16O2/c1-6-3-4-8(7(2)10)9(11)5-6/h6,8-9,11H,3-5H2,1-2H3/t6-,8+,9+/m1/s1
InChIKeyVISJALGWOBQNEJ-YEPSODPASA-N
MW156.22 g/mol
LogP1.37
Rot. Bonds1

About 1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone

1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone (PubChem CID 59752307) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone
PubChem CID59752307
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone
SMILESCC(=O)[C@@H]1CC[C@@H](C)C[C@@H]1O
InChIInChI=1S/C9H16O2/c1-6-3-4-8(7(2)10)9(11)5-6/h6,8-9,11H,3-5H2,1-2H3/t6-,8+,9+/m1/s1
InChIKeyVISJALGWOBQNEJ-YEPSODPASA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;cis-(1S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;cis-(2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;(1R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;(2R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;trans-(1R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol
CID 161332933
trans-(2R,5S)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol
CID 130904144
trans-(1S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol
CID 10909792
methyl 2-hydroxy-4-methylcyclohexane-1-carboxylate
CID 77262266
2-acetyl-5-methylcyclohexane-1-carbaldehyde
CID 89425766
(1R,2R,5S)-2,5-dimethylcyclohexan-1-ol
CID 12794034
(1R)-4-methylcyclohexane-1,2-diol
CID 89138285
potassium 2,5-dimethylcyclohexan-1-ol
CID 18764424
lithium 2,5-dimethylcyclohexan-1-ol
CID 18764144
3-methylbutanoic acid;5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol
CID 53471029
(1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid
CID 92643804
(1S,2S,5R)-2-(3-hydroxyprop-1-en-2-yl)-5-methylcyclohexan-1-ol
CID 11446580

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone?
The IUPAC name of 1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone (CID 59752307) is 1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone.
What is the SMILES notation for 1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone?
The canonical SMILES for 1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone is CC(=O)[C@@H]1CC[C@@H](C)C[C@@H]1O.
What is the InChIKey of 1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone?
The InChIKey is VISJALGWOBQNEJ-YEPSODPASA-N. The full InChI is InChI=1S/C9H16O2/c1-6-3-4-8(7(2)10)9(11)5-6/h6,8-9,11H,3-5H2,1-2H3/t6-,8+,9+/m1/s1.
What are the key properties of 1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone?
1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone has a molecular weight of 156.22 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone is sourced from PubChem (CID 59752307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).