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

C10H14O3 — CID 14753416

IUPAC3-hydroxy-2-(3-methylbutyl)pyran-4-one
SMILESCC(C)CCc1occc(=O)c1O
InChIInChI=1S/C10H14O3/c1-7(2)3-4-9-10(12)8(11)5-6-13-9/h5-7,12H,3-4H2,1-2H3
InChIKeyMWSOWPCDOJLHGS-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.93
Rot. Bonds3

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

3-hydroxy-2-(3-methylbutyl)pyran-4-one (PubChem CID 14753416) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-hydroxy-2-(3-methylbutyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-(3-methylbutyl)pyran-4-one
PubChem CID14753416
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3-hydroxy-2-(3-methylbutyl)pyran-4-one
SMILESCC(C)CCc1occc(=O)c1O
InChIInChI=1S/C10H14O3/c1-7(2)3-4-9-10(12)8(11)5-6-13-9/h5-7,12H,3-4H2,1-2H3
InChIKeyMWSOWPCDOJLHGS-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 3-hydroxy-2-(3-methylbutyl)pyran-4-one?
The IUPAC name of 3-hydroxy-2-(3-methylbutyl)pyran-4-one (CID 14753416) is 3-hydroxy-2-(3-methylbutyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-(3-methylbutyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-2-(3-methylbutyl)pyran-4-one is CC(C)CCc1occc(=O)c1O.
What is the InChIKey of 3-hydroxy-2-(3-methylbutyl)pyran-4-one?
The InChIKey is MWSOWPCDOJLHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(2)3-4-9-10(12)8(11)5-6-13-9/h5-7,12H,3-4H2,1-2H3.
What are the key properties of 3-hydroxy-2-(3-methylbutyl)pyran-4-one?
3-hydroxy-2-(3-methylbutyl)pyran-4-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 3-hydroxy-2-(3-methylbutyl)pyran-4-one is sourced from PubChem (CID 14753416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).