6-phenylhexan-2-one

C12H16O — CID 26530

IUPAC6-phenylhexan-2-one
SMILESCC(=O)CCCCc1ccccc1
InChIInChI=1S/C12H16O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3
InChIKeyRVHCOKLJDUVNOR-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.99
Rot. Bonds5

About 6-phenylhexan-2-one

6-phenylhexan-2-one (PubChem CID 26530) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 6-phenylhexan-2-one.

Molecular Properties

Compound Name6-phenylhexan-2-one
PubChem CID26530
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name6-phenylhexan-2-one
SMILESCC(=O)CCCCc1ccccc1
InChIInChI=1S/C12H16O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3
InChIKeyRVHCOKLJDUVNOR-UHFFFAOYSA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-phenylhexan-2-one?
The IUPAC name of 6-phenylhexan-2-one (CID 26530) is 6-phenylhexan-2-one.
What is the SMILES notation for 6-phenylhexan-2-one?
The canonical SMILES for 6-phenylhexan-2-one is CC(=O)CCCCc1ccccc1.
What is the InChIKey of 6-phenylhexan-2-one?
The InChIKey is RVHCOKLJDUVNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3.
What are the key properties of 6-phenylhexan-2-one?
6-phenylhexan-2-one has a molecular weight of 176.26 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylhexan-2-one is sourced from PubChem (CID 26530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).