6-(3-hydroxybutyl)-4-methoxy-5-methylpyran-2-one

C11H16O4 — CID 44601729

IUPAC6-(3-hydroxybutyl)-4-methoxy-5-methylpyran-2-one
SMILESCOc1cc(=O)oc(CCC(C)O)c1C
InChIInChI=1S/C11H16O4/c1-7(12)4-5-9-8(2)10(14-3)6-11(13)15-9/h6-7,12H,4-5H2,1-3H3
InChIKeyLWTUBVDEUHBLOH-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.27
Rot. Bonds4

About 6-(3-hydroxybutyl)-4-methoxy-5-methylpyran-2-one

6-(3-hydroxybutyl)-4-methoxy-5-methylpyran-2-one (PubChem CID 44601729) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 6-(3-hydroxybutyl)-4-methoxy-5-methylpyran-2-one.

Molecular Properties

Compound Name6-(3-hydroxybutyl)-4-methoxy-5-methylpyran-2-one
PubChem CID44601729
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name6-(3-hydroxybutyl)-4-methoxy-5-methylpyran-2-one
SMILESCOc1cc(=O)oc(CCC(C)O)c1C
InChIInChI=1S/C11H16O4/c1-7(12)4-5-9-8(2)10(14-3)6-11(13)15-9/h6-7,12H,4-5H2,1-3H3
InChIKeyLWTUBVDEUHBLOH-UHFFFAOYSA-N
XLogP1.27
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxybutyl)-4-methoxy-5-methylpyran-2-one?
The IUPAC name of 6-(3-hydroxybutyl)-4-methoxy-5-methylpyran-2-one (CID 44601729) is 6-(3-hydroxybutyl)-4-methoxy-5-methylpyran-2-one.
What is the SMILES notation for 6-(3-hydroxybutyl)-4-methoxy-5-methylpyran-2-one?
The canonical SMILES for 6-(3-hydroxybutyl)-4-methoxy-5-methylpyran-2-one is COc1cc(=O)oc(CCC(C)O)c1C.
What is the InChIKey of 6-(3-hydroxybutyl)-4-methoxy-5-methylpyran-2-one?
The InChIKey is LWTUBVDEUHBLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(12)4-5-9-8(2)10(14-3)6-11(13)15-9/h6-7,12H,4-5H2,1-3H3.
What are the key properties of 6-(3-hydroxybutyl)-4-methoxy-5-methylpyran-2-one?
6-(3-hydroxybutyl)-4-methoxy-5-methylpyran-2-one has a molecular weight of 212.24 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxybutyl)-4-methoxy-5-methylpyran-2-one is sourced from PubChem (CID 44601729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).