3-butoxy-2-(hydroxymethyl)-6-methylpyran-4-one

C11H16O4 — CID 87770844

IUPAC3-butoxy-2-(hydroxymethyl)-6-methylpyran-4-one
SMILESCCCCOc1c(CO)oc(C)cc1=O
InChIInChI=1S/C11H16O4/c1-3-4-5-14-11-9(13)6-8(2)15-10(11)7-12/h6,12H,3-5,7H2,1-2H3
InChIKeyMFCAGYBSLXKMRR-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.62
Rot. Bonds5

About 3-butoxy-2-(hydroxymethyl)-6-methylpyran-4-one

3-butoxy-2-(hydroxymethyl)-6-methylpyran-4-one (PubChem CID 87770844) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-butoxy-2-(hydroxymethyl)-6-methylpyran-4-one.

Molecular Properties

Compound Name3-butoxy-2-(hydroxymethyl)-6-methylpyran-4-one
PubChem CID87770844
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-butoxy-2-(hydroxymethyl)-6-methylpyran-4-one
SMILESCCCCOc1c(CO)oc(C)cc1=O
InChIInChI=1S/C11H16O4/c1-3-4-5-14-11-9(13)6-8(2)15-10(11)7-12/h6,12H,3-5,7H2,1-2H3
InChIKeyMFCAGYBSLXKMRR-UHFFFAOYSA-N
XLogP1.62
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-2-(hydroxymethyl)-6-methylpyran-4-one?
The IUPAC name of 3-butoxy-2-(hydroxymethyl)-6-methylpyran-4-one (CID 87770844) is 3-butoxy-2-(hydroxymethyl)-6-methylpyran-4-one.
What is the SMILES notation for 3-butoxy-2-(hydroxymethyl)-6-methylpyran-4-one?
The canonical SMILES for 3-butoxy-2-(hydroxymethyl)-6-methylpyran-4-one is CCCCOc1c(CO)oc(C)cc1=O.
What is the InChIKey of 3-butoxy-2-(hydroxymethyl)-6-methylpyran-4-one?
The InChIKey is MFCAGYBSLXKMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-4-5-14-11-9(13)6-8(2)15-10(11)7-12/h6,12H,3-5,7H2,1-2H3.
What are the key properties of 3-butoxy-2-(hydroxymethyl)-6-methylpyran-4-one?
3-butoxy-2-(hydroxymethyl)-6-methylpyran-4-one has a molecular weight of 212.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-2-(hydroxymethyl)-6-methylpyran-4-one is sourced from PubChem (CID 87770844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).