2-(2-hydroxy-2-phenylethyl)-4-propan-2-ylcyclohexan-1-one

C17H24O2 — CID 79417162

IUPAC2-(2-hydroxy-2-phenylethyl)-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(CC(O)c2ccccc2)C1
InChIInChI=1S/C17H24O2/c1-12(2)14-8-9-16(18)15(10-14)11-17(19)13-6-4-3-5-7-13/h3-7,12,14-15,17,19H,8-11H2,1-2H3
InChIKeyGKLZLJUTMFIFSI-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.75
Rot. Bonds4

About 2-(2-hydroxy-2-phenylethyl)-4-propan-2-ylcyclohexan-1-one

2-(2-hydroxy-2-phenylethyl)-4-propan-2-ylcyclohexan-1-one (PubChem CID 79417162) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-(2-hydroxy-2-phenylethyl)-4-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-(2-hydroxy-2-phenylethyl)-4-propan-2-ylcyclohexan-1-one
PubChem CID79417162
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name2-(2-hydroxy-2-phenylethyl)-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(CC(O)c2ccccc2)C1
InChIInChI=1S/C17H24O2/c1-12(2)14-8-9-16(18)15(10-14)11-17(19)13-6-4-3-5-7-13/h3-7,12,14-15,17,19H,8-11H2,1-2H3
InChIKeyGKLZLJUTMFIFSI-UHFFFAOYSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-phenylethyl)-4-propan-2-ylcyclohexan-1-one?
The IUPAC name of 2-(2-hydroxy-2-phenylethyl)-4-propan-2-ylcyclohexan-1-one (CID 79417162) is 2-(2-hydroxy-2-phenylethyl)-4-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-(2-hydroxy-2-phenylethyl)-4-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 2-(2-hydroxy-2-phenylethyl)-4-propan-2-ylcyclohexan-1-one is CC(C)C1CCC(=O)C(CC(O)c2ccccc2)C1.
What is the InChIKey of 2-(2-hydroxy-2-phenylethyl)-4-propan-2-ylcyclohexan-1-one?
The InChIKey is GKLZLJUTMFIFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-12(2)14-8-9-16(18)15(10-14)11-17(19)13-6-4-3-5-7-13/h3-7,12,14-15,17,19H,8-11H2,1-2H3.
What are the key properties of 2-(2-hydroxy-2-phenylethyl)-4-propan-2-ylcyclohexan-1-one?
2-(2-hydroxy-2-phenylethyl)-4-propan-2-ylcyclohexan-1-one has a molecular weight of 260.38 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-phenylethyl)-4-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 79417162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).