oxepane-2,7-dione

C6H8O3 — CID 567658

IUPACoxepane-2,7-dione
SMILESO=C1CCCCC(=O)O1
InChIInChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9-5/h1-4H2
InChIKeyJPSKCQCQZUGWNM-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.63
Rot. Bonds

About oxepane-2,7-dione

oxepane-2,7-dione (PubChem CID 567658) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is oxepane-2,7-dione.

Molecular Properties

Compound Nameoxepane-2,7-dione
PubChem CID567658
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Nameoxepane-2,7-dione
SMILESO=C1CCCCC(=O)O1
InChIInChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9-5/h1-4H2
InChIKeyJPSKCQCQZUGWNM-UHFFFAOYSA-N
XLogP0.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxepane-2,7-dione?
The IUPAC name of oxepane-2,7-dione (CID 567658) is oxepane-2,7-dione.
What is the SMILES notation for oxepane-2,7-dione?
The canonical SMILES for oxepane-2,7-dione is O=C1CCCCC(=O)O1.
What is the InChIKey of oxepane-2,7-dione?
The InChIKey is JPSKCQCQZUGWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9-5/h1-4H2.
What are the key properties of oxepane-2,7-dione?
oxepane-2,7-dione has a molecular weight of 128.13 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxepane-2,7-dione is sourced from PubChem (CID 567658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).