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

C10H14O3 — CID 54684510

IUPAC4-hydroxy-6-(3-methylbutyl)pyran-2-one
SMILESCC(C)CCc1cc(O)cc(=O)o1
InChIInChI=1S/C10H14O3/c1-7(2)3-4-9-5-8(11)6-10(12)13-9/h5-7,11H,3-4H2,1-2H3
InChIKeyXBJDHJQNQRRFFL-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.93
Rot. Bonds3

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

4-hydroxy-6-(3-methylbutyl)pyran-2-one (PubChem CID 54684510) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-hydroxy-6-(3-methylbutyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(3-methylbutyl)pyran-2-one
PubChem CID54684510
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name4-hydroxy-6-(3-methylbutyl)pyran-2-one
SMILESCC(C)CCc1cc(O)cc(=O)o1
InChIInChI=1S/C10H14O3/c1-7(2)3-4-9-5-8(11)6-10(12)13-9/h5-7,11H,3-4H2,1-2H3
InChIKeyXBJDHJQNQRRFFL-UHFFFAOYSA-N
XLogP1.93
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(3-methylbutyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-(3-methylbutyl)pyran-2-one (CID 54684510) is 4-hydroxy-6-(3-methylbutyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(3-methylbutyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-(3-methylbutyl)pyran-2-one is CC(C)CCc1cc(O)cc(=O)o1.
What is the InChIKey of 4-hydroxy-6-(3-methylbutyl)pyran-2-one?
The InChIKey is XBJDHJQNQRRFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(2)3-4-9-5-8(11)6-10(12)13-9/h5-7,11H,3-4H2,1-2H3.
What are the key properties of 4-hydroxy-6-(3-methylbutyl)pyran-2-one?
4-hydroxy-6-(3-methylbutyl)pyran-2-one has a molecular weight of 182.22 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(3-methylbutyl)pyran-2-one is sourced from PubChem (CID 54684510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).