2-oxaspiro[4.4]non-7-ene-1,4-dione

C8H8O3 — CID 71406792

IUPAC2-oxaspiro[4.4]non-7-ene-1,4-dione
SMILESO=C1COC(=O)C12CC=CC2
InChIInChI=1S/C8H8O3/c9-6-5-11-7(10)8(6)3-1-2-4-8/h1-2H,3-5H2
InChIKeyILTFHBISYXLSRR-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.45
Rot. Bonds

About 2-oxaspiro[4.4]non-7-ene-1,4-dione

2-oxaspiro[4.4]non-7-ene-1,4-dione (PubChem CID 71406792) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 2-oxaspiro[4.4]non-7-ene-1,4-dione.

Molecular Properties

Compound Name2-oxaspiro[4.4]non-7-ene-1,4-dione
PubChem CID71406792
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name2-oxaspiro[4.4]non-7-ene-1,4-dione
SMILESO=C1COC(=O)C12CC=CC2
InChIInChI=1S/C8H8O3/c9-6-5-11-7(10)8(6)3-1-2-4-8/h1-2H,3-5H2
InChIKeyILTFHBISYXLSRR-UHFFFAOYSA-N
XLogP0.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxaspiro[4.4]non-7-ene-1,4-dione?
The IUPAC name of 2-oxaspiro[4.4]non-7-ene-1,4-dione (CID 71406792) is 2-oxaspiro[4.4]non-7-ene-1,4-dione.
What is the SMILES notation for 2-oxaspiro[4.4]non-7-ene-1,4-dione?
The canonical SMILES for 2-oxaspiro[4.4]non-7-ene-1,4-dione is O=C1COC(=O)C12CC=CC2.
What is the InChIKey of 2-oxaspiro[4.4]non-7-ene-1,4-dione?
The InChIKey is ILTFHBISYXLSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c9-6-5-11-7(10)8(6)3-1-2-4-8/h1-2H,3-5H2.
What are the key properties of 2-oxaspiro[4.4]non-7-ene-1,4-dione?
2-oxaspiro[4.4]non-7-ene-1,4-dione has a molecular weight of 152.15 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxaspiro[4.4]non-7-ene-1,4-dione is sourced from PubChem (CID 71406792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).