4-hydroxy-3-methyl-6-(3-methylbutyl)-5-(2-methylpropyl)pyran-2-one

C15H24O3 — CID 71522041

IUPAC4-hydroxy-3-methyl-6-(3-methylbutyl)-5-(2-methylpropyl)pyran-2-one
SMILESCc1c(O)c(CC(C)C)c(CCC(C)C)oc1=O
InChIInChI=1S/C15H24O3/c1-9(2)6-7-13-12(8-10(3)4)14(16)11(5)15(17)18-13/h9-10,16H,6-8H2,1-5H3
InChIKeyXVOAYCHGIJVAFJ-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.44
Rot. Bonds5

About 4-hydroxy-3-methyl-6-(3-methylbutyl)-5-(2-methylpropyl)pyran-2-one

4-hydroxy-3-methyl-6-(3-methylbutyl)-5-(2-methylpropyl)pyran-2-one (PubChem CID 71522041) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-6-(3-methylbutyl)-5-(2-methylpropyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-6-(3-methylbutyl)-5-(2-methylpropyl)pyran-2-one
PubChem CID71522041
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name4-hydroxy-3-methyl-6-(3-methylbutyl)-5-(2-methylpropyl)pyran-2-one
SMILESCc1c(O)c(CC(C)C)c(CCC(C)C)oc1=O
InChIInChI=1S/C15H24O3/c1-9(2)6-7-13-12(8-10(3)4)14(16)11(5)15(17)18-13/h9-10,16H,6-8H2,1-5H3
InChIKeyXVOAYCHGIJVAFJ-UHFFFAOYSA-N
XLogP3.44
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-6-(3-methylbutyl)-5-(2-methylpropyl)pyran-2-one?
The IUPAC name of 4-hydroxy-3-methyl-6-(3-methylbutyl)-5-(2-methylpropyl)pyran-2-one (CID 71522041) is 4-hydroxy-3-methyl-6-(3-methylbutyl)-5-(2-methylpropyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-methyl-6-(3-methylbutyl)-5-(2-methylpropyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-3-methyl-6-(3-methylbutyl)-5-(2-methylpropyl)pyran-2-one is Cc1c(O)c(CC(C)C)c(CCC(C)C)oc1=O.
What is the InChIKey of 4-hydroxy-3-methyl-6-(3-methylbutyl)-5-(2-methylpropyl)pyran-2-one?
The InChIKey is XVOAYCHGIJVAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)6-7-13-12(8-10(3)4)14(16)11(5)15(17)18-13/h9-10,16H,6-8H2,1-5H3.
What are the key properties of 4-hydroxy-3-methyl-6-(3-methylbutyl)-5-(2-methylpropyl)pyran-2-one?
4-hydroxy-3-methyl-6-(3-methylbutyl)-5-(2-methylpropyl)pyran-2-one has a molecular weight of 252.35 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-6-(3-methylbutyl)-5-(2-methylpropyl)pyran-2-one is sourced from PubChem (CID 71522041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).