6-(4-hydroxybutyl)-4-methoxypyran-2-one

C10H14O4 — CID 139587112

IUPAC6-(4-hydroxybutyl)-4-methoxypyran-2-one
SMILESCOc1cc(CCCCO)oc(=O)c1
InChIInChI=1S/C10H14O4/c1-13-9-6-8(4-2-3-5-11)14-10(12)7-9/h6-7,11H,2-5H2,1H3
InChIKeyPQSGKJRWOGAELU-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.96
Rot. Bonds5

About 6-(4-hydroxybutyl)-4-methoxypyran-2-one

6-(4-hydroxybutyl)-4-methoxypyran-2-one (PubChem CID 139587112) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 6-(4-hydroxybutyl)-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-(4-hydroxybutyl)-4-methoxypyran-2-one
PubChem CID139587112
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name6-(4-hydroxybutyl)-4-methoxypyran-2-one
SMILESCOc1cc(CCCCO)oc(=O)c1
InChIInChI=1S/C10H14O4/c1-13-9-6-8(4-2-3-5-11)14-10(12)7-9/h6-7,11H,2-5H2,1H3
InChIKeyPQSGKJRWOGAELU-UHFFFAOYSA-N
XLogP0.96
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.96
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 6-(4-hydroxybutyl)-4-methoxypyran-2-one?
The IUPAC name of 6-(4-hydroxybutyl)-4-methoxypyran-2-one (CID 139587112) is 6-(4-hydroxybutyl)-4-methoxypyran-2-one.
What is the SMILES notation for 6-(4-hydroxybutyl)-4-methoxypyran-2-one?
The canonical SMILES for 6-(4-hydroxybutyl)-4-methoxypyran-2-one is COc1cc(CCCCO)oc(=O)c1.
What is the InChIKey of 6-(4-hydroxybutyl)-4-methoxypyran-2-one?
The InChIKey is PQSGKJRWOGAELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-9-6-8(4-2-3-5-11)14-10(12)7-9/h6-7,11H,2-5H2,1H3.
What are the key properties of 6-(4-hydroxybutyl)-4-methoxypyran-2-one?
6-(4-hydroxybutyl)-4-methoxypyran-2-one has a molecular weight of 198.22 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxybutyl)-4-methoxypyran-2-one is sourced from PubChem (CID 139587112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).