2,3,4,7,8,9-hexahydrooxecin-10-one

C9H14O2 — CID 71335147

IUPAC2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESO=C1CCCC=CCCCO1
InChIInChI=1S/C9H14O2/c10-9-7-5-3-1-2-4-6-8-11-9/h1-2H,3-8H2
InChIKeyZMWLDAFJOZSOOT-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.05
Rot. Bonds

About 2,3,4,7,8,9-hexahydrooxecin-10-one

2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 71335147) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID71335147
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESO=C1CCCC=CCCCO1
InChIInChI=1S/C9H14O2/c10-9-7-5-3-1-2-4-6-8-11-9/h1-2H,3-8H2
InChIKeyZMWLDAFJOZSOOT-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of 2,3,4,7,8,9-hexahydrooxecin-10-one (CID 71335147) is 2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for 2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for 2,3,4,7,8,9-hexahydrooxecin-10-one is O=C1CCCC=CCCCO1.
What is the InChIKey of 2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is ZMWLDAFJOZSOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c10-9-7-5-3-1-2-4-6-8-11-9/h1-2H,3-8H2.
What are the key properties of 2,3,4,7,8,9-hexahydrooxecin-10-one?
2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 154.21 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 71335147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).