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

C13H18O5 — CID 139586621

IUPAC6-(6-hydroxyheptanoyl)-4-methoxypyran-2-one
SMILESCOc1cc(C(=O)CCCCC(C)O)oc(=O)c1
InChIInChI=1S/C13H18O5/c1-9(14)5-3-4-6-11(15)12-7-10(17-2)8-13(16)18-12/h7-9,14H,3-6H2,1-2H3
InChIKeyAZPOYAIHHJGXTN-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.77
Rot. Bonds7

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

6-(6-hydroxyheptanoyl)-4-methoxypyran-2-one (PubChem CID 139586621) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 6-(6-hydroxyheptanoyl)-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-(6-hydroxyheptanoyl)-4-methoxypyran-2-one
PubChem CID139586621
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name6-(6-hydroxyheptanoyl)-4-methoxypyran-2-one
SMILESCOc1cc(C(=O)CCCCC(C)O)oc(=O)c1
InChIInChI=1S/C13H18O5/c1-9(14)5-3-4-6-11(15)12-7-10(17-2)8-13(16)18-12/h7-9,14H,3-6H2,1-2H3
InChIKeyAZPOYAIHHJGXTN-UHFFFAOYSA-N
XLogP1.77
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(6-hydroxyheptanoyl)-4-methoxypyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(6-hydroxyheptanoyl)-4-methoxypyran-2-one?
The IUPAC name of 6-(6-hydroxyheptanoyl)-4-methoxypyran-2-one (CID 139586621) is 6-(6-hydroxyheptanoyl)-4-methoxypyran-2-one.
What is the SMILES notation for 6-(6-hydroxyheptanoyl)-4-methoxypyran-2-one?
The canonical SMILES for 6-(6-hydroxyheptanoyl)-4-methoxypyran-2-one is COc1cc(C(=O)CCCCC(C)O)oc(=O)c1.
What is the InChIKey of 6-(6-hydroxyheptanoyl)-4-methoxypyran-2-one?
The InChIKey is AZPOYAIHHJGXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-9(14)5-3-4-6-11(15)12-7-10(17-2)8-13(16)18-12/h7-9,14H,3-6H2,1-2H3.
What are the key properties of 6-(6-hydroxyheptanoyl)-4-methoxypyran-2-one?
6-(6-hydroxyheptanoyl)-4-methoxypyran-2-one has a molecular weight of 254.28 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-hydroxyheptanoyl)-4-methoxypyran-2-one is sourced from PubChem (CID 139586621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).