4-(1-oxaspiro[2.4]hept-4-en-6-yl)butan-2-one

C10H14O2 — CID 10844785

IUPAC4-(1-oxaspiro[2.4]hept-4-en-6-yl)butan-2-one
SMILESCC(=O)CCC1C=CC2(CO2)C1
InChIInChI=1S/C10H14O2/c1-8(11)2-3-9-4-5-10(6-9)7-12-10/h4-5,9H,2-3,6-7H2,1H3
InChIKeyKHHKVYZEXCYBGF-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.70
Rot. Bonds3

About 4-(1-oxaspiro[2.4]hept-4-en-6-yl)butan-2-one

4-(1-oxaspiro[2.4]hept-4-en-6-yl)butan-2-one (PubChem CID 10844785) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-(1-oxaspiro[2.4]hept-4-en-6-yl)butan-2-one.

Molecular Properties

Compound Name4-(1-oxaspiro[2.4]hept-4-en-6-yl)butan-2-one
PubChem CID10844785
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name4-(1-oxaspiro[2.4]hept-4-en-6-yl)butan-2-one
SMILESCC(=O)CCC1C=CC2(CO2)C1
InChIInChI=1S/C10H14O2/c1-8(11)2-3-9-4-5-10(6-9)7-12-10/h4-5,9H,2-3,6-7H2,1H3
InChIKeyKHHKVYZEXCYBGF-UHFFFAOYSA-N
XLogP1.70
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-oxaspiro[2.4]hept-4-en-6-yl)butan-2-one?
The IUPAC name of 4-(1-oxaspiro[2.4]hept-4-en-6-yl)butan-2-one (CID 10844785) is 4-(1-oxaspiro[2.4]hept-4-en-6-yl)butan-2-one.
What is the SMILES notation for 4-(1-oxaspiro[2.4]hept-4-en-6-yl)butan-2-one?
The canonical SMILES for 4-(1-oxaspiro[2.4]hept-4-en-6-yl)butan-2-one is CC(=O)CCC1C=CC2(CO2)C1.
What is the InChIKey of 4-(1-oxaspiro[2.4]hept-4-en-6-yl)butan-2-one?
The InChIKey is KHHKVYZEXCYBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-8(11)2-3-9-4-5-10(6-9)7-12-10/h4-5,9H,2-3,6-7H2,1H3.
What are the key properties of 4-(1-oxaspiro[2.4]hept-4-en-6-yl)butan-2-one?
4-(1-oxaspiro[2.4]hept-4-en-6-yl)butan-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxaspiro[2.4]hept-4-en-6-yl)butan-2-one is sourced from PubChem (CID 10844785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).