2-(1-hydroxy-3-phenylpropyl)-6-methylcyclohexan-1-one

C16H22O2 — CID 14737831

IUPAC2-(1-hydroxy-3-phenylpropyl)-6-methylcyclohexan-1-one
SMILESCC1CCCC(C(O)CCc2ccccc2)C1=O
InChIInChI=1S/C16H22O2/c1-12-6-5-9-14(16(12)18)15(17)11-10-13-7-3-2-4-8-13/h2-4,7-8,12,14-15,17H,5-6,9-11H2,1H3
InChIKeyBIKZJSVKFWZTCZ-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.99
Rot. Bonds4

About 2-(1-hydroxy-3-phenylpropyl)-6-methylcyclohexan-1-one

2-(1-hydroxy-3-phenylpropyl)-6-methylcyclohexan-1-one (PubChem CID 14737831) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-(1-hydroxy-3-phenylpropyl)-6-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxy-3-phenylpropyl)-6-methylcyclohexan-1-one
PubChem CID14737831
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name2-(1-hydroxy-3-phenylpropyl)-6-methylcyclohexan-1-one
SMILESCC1CCCC(C(O)CCc2ccccc2)C1=O
InChIInChI=1S/C16H22O2/c1-12-6-5-9-14(16(12)18)15(17)11-10-13-7-3-2-4-8-13/h2-4,7-8,12,14-15,17H,5-6,9-11H2,1H3
InChIKeyBIKZJSVKFWZTCZ-UHFFFAOYSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 6428929
Dihydroyashabushiketol
CID 10265808
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CID 5319430
5-Biphenyl-4-yl-3-hydroxy-pentanoic acid
CID 11391583
1,7-Diphenyl-6(E)-Hepten-3-One-5-Ol
CID 44559751
3-Hydroxy-5-oxo-7-phenyl-heptanoic acid
CID 44303431
5-(Biphenyl-4-yl)-3-methoxypentanoic acid
CID 45482998
1,13-Dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one
CID 11462198
sodium 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]acetate
CID 23682552
Sodium; [1-hydroxy-3-((E)-3-hydroxy-7-phenyl-hept-1-enyl)-cyclohexyl]-acetate
CID 44213761
5-Hydroxy-1,7-Diphenylheptan-3-One
CID 562075
(E)-5-hydroxy-1,7-diphenylhept-1-en-3-one
CID 11208265

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3-phenylpropyl)-6-methylcyclohexan-1-one?
The IUPAC name of 2-(1-hydroxy-3-phenylpropyl)-6-methylcyclohexan-1-one (CID 14737831) is 2-(1-hydroxy-3-phenylpropyl)-6-methylcyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxy-3-phenylpropyl)-6-methylcyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxy-3-phenylpropyl)-6-methylcyclohexan-1-one is CC1CCCC(C(O)CCc2ccccc2)C1=O.
What is the InChIKey of 2-(1-hydroxy-3-phenylpropyl)-6-methylcyclohexan-1-one?
The InChIKey is BIKZJSVKFWZTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-12-6-5-9-14(16(12)18)15(17)11-10-13-7-3-2-4-8-13/h2-4,7-8,12,14-15,17H,5-6,9-11H2,1H3.
What are the key properties of 2-(1-hydroxy-3-phenylpropyl)-6-methylcyclohexan-1-one?
2-(1-hydroxy-3-phenylpropyl)-6-methylcyclohexan-1-one has a molecular weight of 246.35 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3-phenylpropyl)-6-methylcyclohexan-1-one is sourced from PubChem (CID 14737831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).