9-tert-butyl-1-oxaspiro[5.5]undec-2-en-4-one

C14H22O2 — CID 16749759

IUPAC9-tert-butyl-1-oxaspiro[5.5]undec-2-en-4-one
SMILESCC(C)(C)C1CCC2(CC1)CC(=O)C=CO2
InChIInChI=1S/C14H22O2/c1-13(2,3)11-4-7-14(8-5-11)10-12(15)6-9-16-14/h6,9,11H,4-5,7-8,10H2,1-3H3
InChIKeyAOBISBPSYVDRNY-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.46
Rot. Bonds

About 9-tert-butyl-1-oxaspiro[5.5]undec-2-en-4-one

9-tert-butyl-1-oxaspiro[5.5]undec-2-en-4-one (PubChem CID 16749759) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 9-tert-butyl-1-oxaspiro[5.5]undec-2-en-4-one.

Molecular Properties

Compound Name9-tert-butyl-1-oxaspiro[5.5]undec-2-en-4-one
PubChem CID16749759
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name9-tert-butyl-1-oxaspiro[5.5]undec-2-en-4-one
SMILESCC(C)(C)C1CCC2(CC1)CC(=O)C=CO2
InChIInChI=1S/C14H22O2/c1-13(2,3)11-4-7-14(8-5-11)10-12(15)6-9-16-14/h6,9,11H,4-5,7-8,10H2,1-3H3
InChIKeyAOBISBPSYVDRNY-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-1-oxaspiro[5.5]undec-2-en-4-one?
The IUPAC name of 9-tert-butyl-1-oxaspiro[5.5]undec-2-en-4-one (CID 16749759) is 9-tert-butyl-1-oxaspiro[5.5]undec-2-en-4-one.
What is the SMILES notation for 9-tert-butyl-1-oxaspiro[5.5]undec-2-en-4-one?
The canonical SMILES for 9-tert-butyl-1-oxaspiro[5.5]undec-2-en-4-one is CC(C)(C)C1CCC2(CC1)CC(=O)C=CO2.
What is the InChIKey of 9-tert-butyl-1-oxaspiro[5.5]undec-2-en-4-one?
The InChIKey is AOBISBPSYVDRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-13(2,3)11-4-7-14(8-5-11)10-12(15)6-9-16-14/h6,9,11H,4-5,7-8,10H2,1-3H3.
What are the key properties of 9-tert-butyl-1-oxaspiro[5.5]undec-2-en-4-one?
9-tert-butyl-1-oxaspiro[5.5]undec-2-en-4-one has a molecular weight of 222.33 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-1-oxaspiro[5.5]undec-2-en-4-one is sourced from PubChem (CID 16749759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).