1-oxaspiro[2.4]hept-4-en-6-one

C6H6O2 — CID 87510958

IUPAC1-oxaspiro[2.4]hept-4-en-6-one
SMILESO=C1C=CC2(CO2)C1
InChIInChI=1S/C6H6O2/c7-5-1-2-6(3-5)4-8-6/h1-2H,3-4H2
InChIKeyCTDMTZDLGHLGBO-UHFFFAOYSA-N
MW110.11 g/mol
LogP0.28
Rot. Bonds

About 1-oxaspiro[2.4]hept-4-en-6-one

1-oxaspiro[2.4]hept-4-en-6-one (PubChem CID 87510958) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is 1-oxaspiro[2.4]hept-4-en-6-one.

Molecular Properties

Compound Name1-oxaspiro[2.4]hept-4-en-6-one
PubChem CID87510958
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Name1-oxaspiro[2.4]hept-4-en-6-one
SMILESO=C1C=CC2(CO2)C1
InChIInChI=1S/C6H6O2/c7-5-1-2-6(3-5)4-8-6/h1-2H,3-4H2
InChIKeyCTDMTZDLGHLGBO-UHFFFAOYSA-N
XLogP0.28
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxaspiro[2.4]hept-4-en-6-one?
The IUPAC name of 1-oxaspiro[2.4]hept-4-en-6-one (CID 87510958) is 1-oxaspiro[2.4]hept-4-en-6-one.
What is the SMILES notation for 1-oxaspiro[2.4]hept-4-en-6-one?
The canonical SMILES for 1-oxaspiro[2.4]hept-4-en-6-one is O=C1C=CC2(CO2)C1.
What is the InChIKey of 1-oxaspiro[2.4]hept-4-en-6-one?
The InChIKey is CTDMTZDLGHLGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2/c7-5-1-2-6(3-5)4-8-6/h1-2H,3-4H2.
What are the key properties of 1-oxaspiro[2.4]hept-4-en-6-one?
1-oxaspiro[2.4]hept-4-en-6-one has a molecular weight of 110.11 g/mol, XLogP of 0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxaspiro[2.4]hept-4-en-6-one is sourced from PubChem (CID 87510958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).