3,5-dibutyl-4-hydroxy-6-(1-oxo-1-phenylhexan-2-yl)pyran-2-one

C25H34O4 — CID 54707146

IUPAC3,5-dibutyl-4-hydroxy-6-(1-oxo-1-phenylhexan-2-yl)pyran-2-one
SMILESCCCCc1c(C(CCCC)C(=O)c2ccccc2)oc(=O)c(CCCC)c1O
InChIInChI=1S/C25H34O4/c1-4-7-15-19(22(26)18-13-11-10-12-14-18)24-20(16-8-5-2)23(27)21(17-9-6-3)25(28)29-24/h10-14,19,27H,4-9,15-17H2,1-3H3
InChIKeyOBGCNPMVHGQBTE-UHFFFAOYSA-N
MW398.54 g/mol
LogP6.19
Rot. Bonds12

About 3,5-dibutyl-4-hydroxy-6-(1-oxo-1-phenylhexan-2-yl)pyran-2-one

3,5-dibutyl-4-hydroxy-6-(1-oxo-1-phenylhexan-2-yl)pyran-2-one (PubChem CID 54707146) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is 3,5-dibutyl-4-hydroxy-6-(1-oxo-1-phenylhexan-2-yl)pyran-2-one.

Molecular Properties

Compound Name3,5-dibutyl-4-hydroxy-6-(1-oxo-1-phenylhexan-2-yl)pyran-2-one
PubChem CID54707146
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name3,5-dibutyl-4-hydroxy-6-(1-oxo-1-phenylhexan-2-yl)pyran-2-one
SMILESCCCCc1c(C(CCCC)C(=O)c2ccccc2)oc(=O)c(CCCC)c1O
InChIInChI=1S/C25H34O4/c1-4-7-15-19(22(26)18-13-11-10-12-14-18)24-20(16-8-5-2)23(27)21(17-9-6-3)25(28)29-24/h10-14,19,27H,4-9,15-17H2,1-3H3
InChIKeyOBGCNPMVHGQBTE-UHFFFAOYSA-N
XLogP6.19
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibutyl-4-hydroxy-6-(1-oxo-1-phenylhexan-2-yl)pyran-2-one?
The IUPAC name of 3,5-dibutyl-4-hydroxy-6-(1-oxo-1-phenylhexan-2-yl)pyran-2-one (CID 54707146) is 3,5-dibutyl-4-hydroxy-6-(1-oxo-1-phenylhexan-2-yl)pyran-2-one.
What is the SMILES notation for 3,5-dibutyl-4-hydroxy-6-(1-oxo-1-phenylhexan-2-yl)pyran-2-one?
The canonical SMILES for 3,5-dibutyl-4-hydroxy-6-(1-oxo-1-phenylhexan-2-yl)pyran-2-one is CCCCc1c(C(CCCC)C(=O)c2ccccc2)oc(=O)c(CCCC)c1O.
What is the InChIKey of 3,5-dibutyl-4-hydroxy-6-(1-oxo-1-phenylhexan-2-yl)pyran-2-one?
The InChIKey is OBGCNPMVHGQBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/c1-4-7-15-19(22(26)18-13-11-10-12-14-18)24-20(16-8-5-2)23(27)21(17-9-6-3)25(28)29-24/h10-14,19,27H,4-9,15-17H2,1-3H3.
What are the key properties of 3,5-dibutyl-4-hydroxy-6-(1-oxo-1-phenylhexan-2-yl)pyran-2-one?
3,5-dibutyl-4-hydroxy-6-(1-oxo-1-phenylhexan-2-yl)pyran-2-one has a molecular weight of 398.54 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibutyl-4-hydroxy-6-(1-oxo-1-phenylhexan-2-yl)pyran-2-one is sourced from PubChem (CID 54707146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).