7-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione

C13H16O3 — CID 91752841

IUPAC7-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
SMILESCC(C)(C)C1=CC2(C=CC1=O)CCC(=O)O2
InChIInChI=1S/C13H16O3/c1-12(2,3)9-8-13(6-4-10(9)14)7-5-11(15)16-13/h4,6,8H,5,7H2,1-3H3
InChIKeyIUQXVAIQPMFIGU-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.17
Rot. Bonds

About 7-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione

7-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione (PubChem CID 91752841) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 7-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione.

Molecular Properties

Compound Name7-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
PubChem CID91752841
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name7-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
SMILESCC(C)(C)C1=CC2(C=CC1=O)CCC(=O)O2
InChIInChI=1S/C13H16O3/c1-12(2,3)9-8-13(6-4-10(9)14)7-5-11(15)16-13/h4,6,8H,5,7H2,1-3H3
InChIKeyIUQXVAIQPMFIGU-UHFFFAOYSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione?
The IUPAC name of 7-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione (CID 91752841) is 7-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione.
What is the SMILES notation for 7-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione?
The canonical SMILES for 7-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione is CC(C)(C)C1=CC2(C=CC1=O)CCC(=O)O2.
What is the InChIKey of 7-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione?
The InChIKey is IUQXVAIQPMFIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-12(2,3)9-8-13(6-4-10(9)14)7-5-11(15)16-13/h4,6,8H,5,7H2,1-3H3.
What are the key properties of 7-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione?
7-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione has a molecular weight of 220.27 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione is sourced from PubChem (CID 91752841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).