1-[4-(1-hydroxy-3,3-dimethylcyclohexyl)phenyl]ethanone

C16H22O2 — CID 22390427

IUPAC1-[4-(1-hydroxy-3,3-dimethylcyclohexyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2(O)CCCC(C)(C)C2)cc1
InChIInChI=1S/C16H22O2/c1-12(17)13-5-7-14(8-6-13)16(18)10-4-9-15(2,3)11-16/h5-8,18H,4,9-11H2,1-3H3
InChIKeyLEIGTAQOGZHMQT-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.68
Rot. Bonds2

About 1-[4-(1-hydroxy-3,3-dimethylcyclohexyl)phenyl]ethanone

1-[4-(1-hydroxy-3,3-dimethylcyclohexyl)phenyl]ethanone (PubChem CID 22390427) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[4-(1-hydroxy-3,3-dimethylcyclohexyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(1-hydroxy-3,3-dimethylcyclohexyl)phenyl]ethanone
PubChem CID22390427
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-[4-(1-hydroxy-3,3-dimethylcyclohexyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2(O)CCCC(C)(C)C2)cc1
InChIInChI=1S/C16H22O2/c1-12(17)13-5-7-14(8-6-13)16(18)10-4-9-15(2,3)11-16/h5-8,18H,4,9-11H2,1-3H3
InChIKeyLEIGTAQOGZHMQT-UHFFFAOYSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-hydroxy-3,3-dimethylcyclohexyl)phenyl]ethanone?
The IUPAC name of 1-[4-(1-hydroxy-3,3-dimethylcyclohexyl)phenyl]ethanone (CID 22390427) is 1-[4-(1-hydroxy-3,3-dimethylcyclohexyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(1-hydroxy-3,3-dimethylcyclohexyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(1-hydroxy-3,3-dimethylcyclohexyl)phenyl]ethanone is CC(=O)c1ccc(C2(O)CCCC(C)(C)C2)cc1.
What is the InChIKey of 1-[4-(1-hydroxy-3,3-dimethylcyclohexyl)phenyl]ethanone?
The InChIKey is LEIGTAQOGZHMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-12(17)13-5-7-14(8-6-13)16(18)10-4-9-15(2,3)11-16/h5-8,18H,4,9-11H2,1-3H3.
What are the key properties of 1-[4-(1-hydroxy-3,3-dimethylcyclohexyl)phenyl]ethanone?
1-[4-(1-hydroxy-3,3-dimethylcyclohexyl)phenyl]ethanone has a molecular weight of 246.35 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-hydroxy-3,3-dimethylcyclohexyl)phenyl]ethanone is sourced from PubChem (CID 22390427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).