3-hydroxy-1-phenylhexadecan-1-one

C22H36O2 — CID 131751842

IUPAC3-hydroxy-1-phenylhexadecan-1-one
SMILESCCCCCCCCCCCCCC(O)CC(=O)c1ccccc1
InChIInChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(23)19-22(24)20-16-13-12-14-17-20/h12-14,16-17,21,23H,2-11,15,18-19H2,1H3
InChIKeyBHJLLBCJOQXMIH-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.32
Rot. Bonds15

About 3-hydroxy-1-phenylhexadecan-1-one

3-hydroxy-1-phenylhexadecan-1-one (PubChem CID 131751842) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 3-hydroxy-1-phenylhexadecan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-phenylhexadecan-1-one
PubChem CID131751842
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name3-hydroxy-1-phenylhexadecan-1-one
SMILESCCCCCCCCCCCCCC(O)CC(=O)c1ccccc1
InChIInChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(23)19-22(24)20-16-13-12-14-17-20/h12-14,16-17,21,23H,2-11,15,18-19H2,1H3
InChIKeyBHJLLBCJOQXMIH-UHFFFAOYSA-N
XLogP6.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.32
H-Bond Donors ≤ 51
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-hydroxy-1-phenylhexadecan-1-one?
The IUPAC name of 3-hydroxy-1-phenylhexadecan-1-one (CID 131751842) is 3-hydroxy-1-phenylhexadecan-1-one.
What is the SMILES notation for 3-hydroxy-1-phenylhexadecan-1-one?
The canonical SMILES for 3-hydroxy-1-phenylhexadecan-1-one is CCCCCCCCCCCCCC(O)CC(=O)c1ccccc1.
What is the InChIKey of 3-hydroxy-1-phenylhexadecan-1-one?
The InChIKey is BHJLLBCJOQXMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(23)19-22(24)20-16-13-12-14-17-20/h12-14,16-17,21,23H,2-11,15,18-19H2,1H3.
What are the key properties of 3-hydroxy-1-phenylhexadecan-1-one?
3-hydroxy-1-phenylhexadecan-1-one has a molecular weight of 332.53 g/mol, XLogP of 6.32, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-phenylhexadecan-1-one is sourced from PubChem (CID 131751842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).