5,7-ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one

C15H22O2 — CID 12674226

IUPAC5,7-ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESCC(C)(C)C1=CC2(CO2)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C15H22O2/c1-13(2,3)10-7-11(14(4,5)6)12(16)15(8-10)9-17-15/h7-8H,9H2,1-6H3
InChIKeyBDBAWMGOWUSJRY-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.28
Rot. Bonds

About 5,7-ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one

5,7-ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (PubChem CID 12674226) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 5,7-ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.

Molecular Properties

Compound Name5,7-ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
PubChem CID12674226
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name5,7-ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESCC(C)(C)C1=CC2(CO2)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C15H22O2/c1-13(2,3)10-7-11(14(4,5)6)12(16)15(8-10)9-17-15/h7-8H,9H2,1-6H3
InChIKeyBDBAWMGOWUSJRY-UHFFFAOYSA-N
XLogP3.28
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.28
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 5,7-ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The IUPAC name of 5,7-ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (CID 12674226) is 5,7-ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.
What is the SMILES notation for 5,7-ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The canonical SMILES for 5,7-ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one is CC(C)(C)C1=CC2(CO2)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 5,7-ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The InChIKey is BDBAWMGOWUSJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-13(2,3)10-7-11(14(4,5)6)12(16)15(8-10)9-17-15/h7-8H,9H2,1-6H3.
What are the key properties of 5,7-ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
5,7-ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one has a molecular weight of 234.34 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one is sourced from PubChem (CID 12674226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).