6-(1,2-dihydroxyheptyl)-4-methoxypyran-2-one

C13H20O5 — CID 163065174

IUPAC6-(1,2-dihydroxyheptyl)-4-methoxypyran-2-one
SMILESCCCCCC(O)C(O)c1cc(OC)cc(=O)o1
InChIInChI=1S/C13H20O5/c1-3-4-5-6-10(14)13(16)11-7-9(17-2)8-12(15)18-11/h7-8,10,13-14,16H,3-6H2,1-2H3
InChIKeyJSXSFKUJRDZOID-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.62
Rot. Bonds7

About 6-(1,2-dihydroxyheptyl)-4-methoxypyran-2-one

6-(1,2-dihydroxyheptyl)-4-methoxypyran-2-one (PubChem CID 163065174) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 6-(1,2-dihydroxyheptyl)-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-(1,2-dihydroxyheptyl)-4-methoxypyran-2-one
PubChem CID163065174
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name6-(1,2-dihydroxyheptyl)-4-methoxypyran-2-one
SMILESCCCCCC(O)C(O)c1cc(OC)cc(=O)o1
InChIInChI=1S/C13H20O5/c1-3-4-5-6-10(14)13(16)11-7-9(17-2)8-12(15)18-11/h7-8,10,13-14,16H,3-6H2,1-2H3
InChIKeyJSXSFKUJRDZOID-UHFFFAOYSA-N
XLogP1.62
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,2-dihydroxyheptyl)-4-methoxypyran-2-one?
The IUPAC name of 6-(1,2-dihydroxyheptyl)-4-methoxypyran-2-one (CID 163065174) is 6-(1,2-dihydroxyheptyl)-4-methoxypyran-2-one.
What is the SMILES notation for 6-(1,2-dihydroxyheptyl)-4-methoxypyran-2-one?
The canonical SMILES for 6-(1,2-dihydroxyheptyl)-4-methoxypyran-2-one is CCCCCC(O)C(O)c1cc(OC)cc(=O)o1.
What is the InChIKey of 6-(1,2-dihydroxyheptyl)-4-methoxypyran-2-one?
The InChIKey is JSXSFKUJRDZOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-3-4-5-6-10(14)13(16)11-7-9(17-2)8-12(15)18-11/h7-8,10,13-14,16H,3-6H2,1-2H3.
What are the key properties of 6-(1,2-dihydroxyheptyl)-4-methoxypyran-2-one?
6-(1,2-dihydroxyheptyl)-4-methoxypyran-2-one has a molecular weight of 256.30 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-dihydroxyheptyl)-4-methoxypyran-2-one is sourced from PubChem (CID 163065174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).