7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-dien-8-one

C17H26O2 — CID 605776

IUPAC7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-dien-8-one
SMILESCC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)CCCO2
InChIInChI=1S/C17H26O2/c1-15(2,3)12-10-17(8-7-9-19-17)11-13(14(12)18)16(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyNXVCHTCAMYVBEC-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.06
Rot. Bonds

About 7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-dien-8-one

7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-dien-8-one (PubChem CID 605776) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-dien-8-one.

Molecular Properties

Compound Name7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-dien-8-one
PubChem CID605776
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-dien-8-one
SMILESCC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)CCCO2
InChIInChI=1S/C17H26O2/c1-15(2,3)12-10-17(8-7-9-19-17)11-13(14(12)18)16(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyNXVCHTCAMYVBEC-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-dien-8-one?
The IUPAC name of 7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-dien-8-one (CID 605776) is 7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-dien-8-one.
What is the SMILES notation for 7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-dien-8-one?
The canonical SMILES for 7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-dien-8-one is CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)CCCO2.
What is the InChIKey of 7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-dien-8-one?
The InChIKey is NXVCHTCAMYVBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-15(2,3)12-10-17(8-7-9-19-17)11-13(14(12)18)16(4,5)6/h10-11H,7-9H2,1-6H3.
What are the key properties of 7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-dien-8-one?
7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-dien-8-one has a molecular weight of 262.39 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-dien-8-one is sourced from PubChem (CID 605776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).