5-butyl-6-(hydroxymethyl)-4-methoxypyran-2-one

C11H16O4 — CID 102367318

IUPAC5-butyl-6-(hydroxymethyl)-4-methoxypyran-2-one
SMILESCCCCc1c(OC)cc(=O)oc1CO
InChIInChI=1S/C11H16O4/c1-3-4-5-8-9(14-2)6-11(13)15-10(8)7-12/h6,12H,3-5,7H2,1-2H3
InChIKeyCECRFCGIVHHWSF-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.48
Rot. Bonds5

About 5-butyl-6-(hydroxymethyl)-4-methoxypyran-2-one

5-butyl-6-(hydroxymethyl)-4-methoxypyran-2-one (PubChem CID 102367318) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 5-butyl-6-(hydroxymethyl)-4-methoxypyran-2-one.

Molecular Properties

Compound Name5-butyl-6-(hydroxymethyl)-4-methoxypyran-2-one
PubChem CID102367318
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name5-butyl-6-(hydroxymethyl)-4-methoxypyran-2-one
SMILESCCCCc1c(OC)cc(=O)oc1CO
InChIInChI=1S/C11H16O4/c1-3-4-5-8-9(14-2)6-11(13)15-10(8)7-12/h6,12H,3-5,7H2,1-2H3
InChIKeyCECRFCGIVHHWSF-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-(hydroxymethyl)-4-methoxypyran-2-one?
The IUPAC name of 5-butyl-6-(hydroxymethyl)-4-methoxypyran-2-one (CID 102367318) is 5-butyl-6-(hydroxymethyl)-4-methoxypyran-2-one.
What is the SMILES notation for 5-butyl-6-(hydroxymethyl)-4-methoxypyran-2-one?
The canonical SMILES for 5-butyl-6-(hydroxymethyl)-4-methoxypyran-2-one is CCCCc1c(OC)cc(=O)oc1CO.
What is the InChIKey of 5-butyl-6-(hydroxymethyl)-4-methoxypyran-2-one?
The InChIKey is CECRFCGIVHHWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-4-5-8-9(14-2)6-11(13)15-10(8)7-12/h6,12H,3-5,7H2,1-2H3.
What are the key properties of 5-butyl-6-(hydroxymethyl)-4-methoxypyran-2-one?
5-butyl-6-(hydroxymethyl)-4-methoxypyran-2-one has a molecular weight of 212.24 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-(hydroxymethyl)-4-methoxypyran-2-one is sourced from PubChem (CID 102367318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).