2-cyclopentyl-4-hydroxy-2-(3-methylbutyl)-3H-pyran-6-one

C15H24O3 — CID 54689599

IUPAC2-cyclopentyl-4-hydroxy-2-(3-methylbutyl)-3H-pyran-6-one
SMILESCC(C)CCC1(C2CCCC2)CC(O)=CC(=O)O1
InChIInChI=1S/C15H24O3/c1-11(2)7-8-15(12-5-3-4-6-12)10-13(16)9-14(17)18-15/h9,11-12,16H,3-8,10H2,1-2H3
InChIKeyKIDXQJADXVXZMB-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.74
Rot. Bonds4

About 2-cyclopentyl-4-hydroxy-2-(3-methylbutyl)-3H-pyran-6-one

2-cyclopentyl-4-hydroxy-2-(3-methylbutyl)-3H-pyran-6-one (PubChem CID 54689599) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2-cyclopentyl-4-hydroxy-2-(3-methylbutyl)-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclopentyl-4-hydroxy-2-(3-methylbutyl)-3H-pyran-6-one
PubChem CID54689599
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2-cyclopentyl-4-hydroxy-2-(3-methylbutyl)-3H-pyran-6-one
SMILESCC(C)CCC1(C2CCCC2)CC(O)=CC(=O)O1
InChIInChI=1S/C15H24O3/c1-11(2)7-8-15(12-5-3-4-6-12)10-13(16)9-14(17)18-15/h9,11-12,16H,3-8,10H2,1-2H3
InChIKeyKIDXQJADXVXZMB-UHFFFAOYSA-N
XLogP3.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-hydroxy-2-(3-methylbutyl)-3H-pyran-6-one?
The IUPAC name of 2-cyclopentyl-4-hydroxy-2-(3-methylbutyl)-3H-pyran-6-one (CID 54689599) is 2-cyclopentyl-4-hydroxy-2-(3-methylbutyl)-3H-pyran-6-one.
What is the SMILES notation for 2-cyclopentyl-4-hydroxy-2-(3-methylbutyl)-3H-pyran-6-one?
The canonical SMILES for 2-cyclopentyl-4-hydroxy-2-(3-methylbutyl)-3H-pyran-6-one is CC(C)CCC1(C2CCCC2)CC(O)=CC(=O)O1.
What is the InChIKey of 2-cyclopentyl-4-hydroxy-2-(3-methylbutyl)-3H-pyran-6-one?
The InChIKey is KIDXQJADXVXZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-11(2)7-8-15(12-5-3-4-6-12)10-13(16)9-14(17)18-15/h9,11-12,16H,3-8,10H2,1-2H3.
What are the key properties of 2-cyclopentyl-4-hydroxy-2-(3-methylbutyl)-3H-pyran-6-one?
2-cyclopentyl-4-hydroxy-2-(3-methylbutyl)-3H-pyran-6-one has a molecular weight of 252.35 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-hydroxy-2-(3-methylbutyl)-3H-pyran-6-one is sourced from PubChem (CID 54689599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).