1-hydroxy-1-phenylhexadecan-3-one

C22H36O2 — CID 131751841

IUPAC1-hydroxy-1-phenylhexadecan-3-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/h12-14,16-17,22,24H,2-11,15,18-19H2,1H3
InChIKeySTSKOMNZBUWTNP-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.38
Rot. Bonds15

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

1-hydroxy-1-phenylhexadecan-3-one (PubChem CID 131751841) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 1-hydroxy-1-phenylhexadecan-3-one.

Molecular Properties

Compound Name1-hydroxy-1-phenylhexadecan-3-one
PubChem CID131751841
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name1-hydroxy-1-phenylhexadecan-3-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/h12-14,16-17,22,24H,2-11,15,18-19H2,1H3
InChIKeySTSKOMNZBUWTNP-UHFFFAOYSA-N
XLogP6.38
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 ≤ 56.38
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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Related Compounds

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fenipentol, (S)-
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Mls002638215
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2,3-Dihydroxy-3-phenylpropanoic acid
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Dihydroyashabushiketol
CID 10265808
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CID 10040339
2-(Hydroxy-phenylmethyl)cyclopent-2-en-1-one
CID 11030566
5-Hydroxy-1-(4-hydroxyphenyl)-3-decanone
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1,7-Diphenyl-6(E)-Hepten-3-One-5-Ol
CID 44559751

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-phenylhexadecan-3-one?
The IUPAC name of 1-hydroxy-1-phenylhexadecan-3-one (CID 131751841) is 1-hydroxy-1-phenylhexadecan-3-one.
What is the SMILES notation for 1-hydroxy-1-phenylhexadecan-3-one?
The canonical SMILES for 1-hydroxy-1-phenylhexadecan-3-one is CCCCCCCCCCCCCC(=O)CC(O)c1ccccc1.
What is the InChIKey of 1-hydroxy-1-phenylhexadecan-3-one?
The InChIKey is STSKOMNZBUWTNP-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/h12-14,16-17,22,24H,2-11,15,18-19H2,1H3.
What are the key properties of 1-hydroxy-1-phenylhexadecan-3-one?
1-hydroxy-1-phenylhexadecan-3-one has a molecular weight of 332.53 g/mol, XLogP of 6.38, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-phenylhexadecan-3-one is sourced from PubChem (CID 131751841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).