5-(3-methylbutyl)-2-(oxan-2-yloxymethyl)pyran-4-one

C16H24O4 — CID 86642392

IUPAC5-(3-methylbutyl)-2-(oxan-2-yloxymethyl)pyran-4-one
SMILESCC(C)CCc1coc(COC2CCCCO2)cc1=O
InChIInChI=1S/C16H24O4/c1-12(2)6-7-13-10-19-14(9-15(13)17)11-20-16-5-3-4-8-18-16/h9-10,12,16H,3-8,11H2,1-2H3
InChIKeyYJJXMGWPNGOEQN-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.27
Rot. Bonds6

About 5-(3-methylbutyl)-2-(oxan-2-yloxymethyl)pyran-4-one

5-(3-methylbutyl)-2-(oxan-2-yloxymethyl)pyran-4-one (PubChem CID 86642392) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 5-(3-methylbutyl)-2-(oxan-2-yloxymethyl)pyran-4-one.

Molecular Properties

Compound Name5-(3-methylbutyl)-2-(oxan-2-yloxymethyl)pyran-4-one
PubChem CID86642392
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name5-(3-methylbutyl)-2-(oxan-2-yloxymethyl)pyran-4-one
SMILESCC(C)CCc1coc(COC2CCCCO2)cc1=O
InChIInChI=1S/C16H24O4/c1-12(2)6-7-13-10-19-14(9-15(13)17)11-20-16-5-3-4-8-18-16/h9-10,12,16H,3-8,11H2,1-2H3
InChIKeyYJJXMGWPNGOEQN-UHFFFAOYSA-N
XLogP3.27
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutyl)-2-(oxan-2-yloxymethyl)pyran-4-one?
The IUPAC name of 5-(3-methylbutyl)-2-(oxan-2-yloxymethyl)pyran-4-one (CID 86642392) is 5-(3-methylbutyl)-2-(oxan-2-yloxymethyl)pyran-4-one.
What is the SMILES notation for 5-(3-methylbutyl)-2-(oxan-2-yloxymethyl)pyran-4-one?
The canonical SMILES for 5-(3-methylbutyl)-2-(oxan-2-yloxymethyl)pyran-4-one is CC(C)CCc1coc(COC2CCCCO2)cc1=O.
What is the InChIKey of 5-(3-methylbutyl)-2-(oxan-2-yloxymethyl)pyran-4-one?
The InChIKey is YJJXMGWPNGOEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-12(2)6-7-13-10-19-14(9-15(13)17)11-20-16-5-3-4-8-18-16/h9-10,12,16H,3-8,11H2,1-2H3.
What are the key properties of 5-(3-methylbutyl)-2-(oxan-2-yloxymethyl)pyran-4-one?
5-(3-methylbutyl)-2-(oxan-2-yloxymethyl)pyran-4-one has a molecular weight of 280.36 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutyl)-2-(oxan-2-yloxymethyl)pyran-4-one is sourced from PubChem (CID 86642392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).