2-(4-methylphenyl)cyclohexan-1-one

C13H16O — CID 3040652

IUPAC2-(4-methylphenyl)cyclohexan-1-one
SMILESCc1ccc(C2CCCCC2=O)cc1
InChIInChI=1S/C13H16O/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14/h6-9,12H,2-5H2,1H3
InChIKeyFDTZSXIAYAGOMF-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.22
Rot. Bonds1

About 2-(4-methylphenyl)cyclohexan-1-one

2-(4-methylphenyl)cyclohexan-1-one (PubChem CID 3040652) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-(4-methylphenyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(4-methylphenyl)cyclohexan-1-one
PubChem CID3040652
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name2-(4-methylphenyl)cyclohexan-1-one
SMILESCc1ccc(C2CCCCC2=O)cc1
InChIInChI=1S/C13H16O/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14/h6-9,12H,2-5H2,1H3
InChIKeyFDTZSXIAYAGOMF-UHFFFAOYSA-N
XLogP3.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)cyclohexan-1-one?
The IUPAC name of 2-(4-methylphenyl)cyclohexan-1-one (CID 3040652) is 2-(4-methylphenyl)cyclohexan-1-one.
What is the SMILES notation for 2-(4-methylphenyl)cyclohexan-1-one?
The canonical SMILES for 2-(4-methylphenyl)cyclohexan-1-one is Cc1ccc(C2CCCCC2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)cyclohexan-1-one?
The InChIKey is FDTZSXIAYAGOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14/h6-9,12H,2-5H2,1H3.
What are the key properties of 2-(4-methylphenyl)cyclohexan-1-one?
2-(4-methylphenyl)cyclohexan-1-one has a molecular weight of 188.27 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)cyclohexan-1-one is sourced from PubChem (CID 3040652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).