6-heptanoyl-4-methoxypyran-2-one

C13H18O4 — CID 134158955

IUPAC6-heptanoyl-4-methoxypyran-2-one
SMILESCCCCCCC(=O)c1cc(OC)cc(=O)o1
InChIInChI=1S/C13H18O4/c1-3-4-5-6-7-11(14)12-8-10(16-2)9-13(15)17-12/h8-9H,3-7H2,1-2H3
InChIKeyAEPFHMSYMIFJFK-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.80
Rot. Bonds7

About 6-heptanoyl-4-methoxypyran-2-one

6-heptanoyl-4-methoxypyran-2-one (PubChem CID 134158955) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 6-heptanoyl-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-heptanoyl-4-methoxypyran-2-one
PubChem CID134158955
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name6-heptanoyl-4-methoxypyran-2-one
SMILESCCCCCCC(=O)c1cc(OC)cc(=O)o1
InChIInChI=1S/C13H18O4/c1-3-4-5-6-7-11(14)12-8-10(16-2)9-13(15)17-12/h8-9H,3-7H2,1-2H3
InChIKeyAEPFHMSYMIFJFK-UHFFFAOYSA-N
XLogP2.80
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.80
H-Bond Donors ≤ 50
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-heptanoyl-4-methoxypyran-2-one?
The IUPAC name of 6-heptanoyl-4-methoxypyran-2-one (CID 134158955) is 6-heptanoyl-4-methoxypyran-2-one.
What is the SMILES notation for 6-heptanoyl-4-methoxypyran-2-one?
The canonical SMILES for 6-heptanoyl-4-methoxypyran-2-one is CCCCCCC(=O)c1cc(OC)cc(=O)o1.
What is the InChIKey of 6-heptanoyl-4-methoxypyran-2-one?
The InChIKey is AEPFHMSYMIFJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-4-5-6-7-11(14)12-8-10(16-2)9-13(15)17-12/h8-9H,3-7H2,1-2H3.
What are the key properties of 6-heptanoyl-4-methoxypyran-2-one?
6-heptanoyl-4-methoxypyran-2-one has a molecular weight of 238.28 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptanoyl-4-methoxypyran-2-one is sourced from PubChem (CID 134158955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).