1-[2-hydroxy-4-(4-methylcyclohexyl)phenyl]propan-1-one

C16H22O2 — CID 70870218

IUPAC1-[2-hydroxy-4-(4-methylcyclohexyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C2CCC(C)CC2)cc1O
InChIInChI=1S/C16H22O2/c1-3-15(17)14-9-8-13(10-16(14)18)12-6-4-11(2)5-7-12/h8-12,18H,3-7H2,1-2H3
InChIKeyAGQWCWBQMRCBRD-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.28
Rot. Bonds3

About 1-[2-hydroxy-4-(4-methylcyclohexyl)phenyl]propan-1-one

1-[2-hydroxy-4-(4-methylcyclohexyl)phenyl]propan-1-one (PubChem CID 70870218) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[2-hydroxy-4-(4-methylcyclohexyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-4-(4-methylcyclohexyl)phenyl]propan-1-one
PubChem CID70870218
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-[2-hydroxy-4-(4-methylcyclohexyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C2CCC(C)CC2)cc1O
InChIInChI=1S/C16H22O2/c1-3-15(17)14-9-8-13(10-16(14)18)12-6-4-11(2)5-7-12/h8-12,18H,3-7H2,1-2H3
InChIKeyAGQWCWBQMRCBRD-UHFFFAOYSA-N
XLogP4.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-(4-methylcyclohexyl)phenyl]propan-1-one?
The IUPAC name of 1-[2-hydroxy-4-(4-methylcyclohexyl)phenyl]propan-1-one (CID 70870218) is 1-[2-hydroxy-4-(4-methylcyclohexyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-hydroxy-4-(4-methylcyclohexyl)phenyl]propan-1-one?
The canonical SMILES for 1-[2-hydroxy-4-(4-methylcyclohexyl)phenyl]propan-1-one is CCC(=O)c1ccc(C2CCC(C)CC2)cc1O.
What is the InChIKey of 1-[2-hydroxy-4-(4-methylcyclohexyl)phenyl]propan-1-one?
The InChIKey is AGQWCWBQMRCBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-15(17)14-9-8-13(10-16(14)18)12-6-4-11(2)5-7-12/h8-12,18H,3-7H2,1-2H3.
What are the key properties of 1-[2-hydroxy-4-(4-methylcyclohexyl)phenyl]propan-1-one?
1-[2-hydroxy-4-(4-methylcyclohexyl)phenyl]propan-1-one has a molecular weight of 246.35 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-(4-methylcyclohexyl)phenyl]propan-1-one is sourced from PubChem (CID 70870218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).