3-pentyl-6-phenyloxan-2-one

C16H22O2 — CID 21247942

IUPAC3-pentyl-6-phenyloxan-2-one
SMILESCCCCCC1CCC(c2ccccc2)OC1=O
InChIInChI=1S/C16H22O2/c1-2-3-5-10-14-11-12-15(18-16(14)17)13-8-6-4-7-9-13/h4,6-9,14-15H,2-3,5,10-12H2,1H3
InChIKeyXWMYIAFSLCRHEU-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.26
Rot. Bonds5

About 3-pentyl-6-phenyloxan-2-one

3-pentyl-6-phenyloxan-2-one (PubChem CID 21247942) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-pentyl-6-phenyloxan-2-one.

Molecular Properties

Compound Name3-pentyl-6-phenyloxan-2-one
PubChem CID21247942
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3-pentyl-6-phenyloxan-2-one
SMILESCCCCCC1CCC(c2ccccc2)OC1=O
InChIInChI=1S/C16H22O2/c1-2-3-5-10-14-11-12-15(18-16(14)17)13-8-6-4-7-9-13/h4,6-9,14-15H,2-3,5,10-12H2,1H3
InChIKeyXWMYIAFSLCRHEU-UHFFFAOYSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-pentyl-6-phenyloxan-2-one?
The IUPAC name of 3-pentyl-6-phenyloxan-2-one (CID 21247942) is 3-pentyl-6-phenyloxan-2-one.
What is the SMILES notation for 3-pentyl-6-phenyloxan-2-one?
The canonical SMILES for 3-pentyl-6-phenyloxan-2-one is CCCCCC1CCC(c2ccccc2)OC1=O.
What is the InChIKey of 3-pentyl-6-phenyloxan-2-one?
The InChIKey is XWMYIAFSLCRHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-3-5-10-14-11-12-15(18-16(14)17)13-8-6-4-7-9-13/h4,6-9,14-15H,2-3,5,10-12H2,1H3.
What are the key properties of 3-pentyl-6-phenyloxan-2-one?
3-pentyl-6-phenyloxan-2-one has a molecular weight of 246.35 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-6-phenyloxan-2-one is sourced from PubChem (CID 21247942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).