4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one

C16H20O3 — CID 54687158

IUPAC4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one
SMILESCCCCCC1(c2ccccc2)CC(O)=CC(=O)O1
InChIInChI=1S/C16H20O3/c1-2-3-7-10-16(13-8-5-4-6-9-13)12-14(17)11-15(18)19-16/h4-6,8-9,11,17H,2-3,7,10,12H2,1H3
InChIKeyRBRWRTVSNOXJCT-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.85
Rot. Bonds5

About 4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one

4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one (PubChem CID 54687158) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one
PubChem CID54687158
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one
SMILESCCCCCC1(c2ccccc2)CC(O)=CC(=O)O1
InChIInChI=1S/C16H20O3/c1-2-3-7-10-16(13-8-5-4-6-9-13)12-14(17)11-15(18)19-16/h4-6,8-9,11,17H,2-3,7,10,12H2,1H3
InChIKeyRBRWRTVSNOXJCT-UHFFFAOYSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
CID 54682301
4-hydroxy-2,2-dipentyl-3H-pyran-6-one
CID 54713071
2-(cyclopentylmethyl)-4-hydroxy-2-phenyl-3H-pyran-6-one
CID 54690707
2-heptyl-2-phenyl-3H-chromen-4-one
CID 174261212
2-hexyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
CID 54688990
4-hydroxy-2-(4-methylphenyl)-2-phenyl-3H-pyran-6-one
CID 70113074
5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one
CID 139585859
4-hydroxy-2-phenyl-5-(3-phenylprop-1-enyl)-2-propyl-3H-pyran-6-one
CID 67792206
2-(3,3-dimethyl-1-phenylbutan-2-yl)-2-ethyl-4-hydroxy-3H-pyran-6-one
CID 173319078
(5R)-4-hydroxy-5-methyl-5-phenylfuran-2-one
CID 69070002
3-decyl-3-methyl-2-benzofuran-1-one
CID 139663911
(3S,5S)-3,5-diethyl-3-hydroxy-5-phenyloxolan-2-one
CID 100946476

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one (CID 54687158) is 4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one is CCCCCC1(c2ccccc2)CC(O)=CC(=O)O1.
What is the InChIKey of 4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one?
The InChIKey is RBRWRTVSNOXJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-2-3-7-10-16(13-8-5-4-6-9-13)12-14(17)11-15(18)19-16/h4-6,8-9,11,17H,2-3,7,10,12H2,1H3.
What are the key properties of 4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one?
4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one has a molecular weight of 260.33 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one is sourced from PubChem (CID 54687158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).