2-tert-butyl-6,6-dimethyl-5-oxaspiro[2.5]octane-4,8-dione

C13H20O3 — CID 14400218

IUPAC2-tert-butyl-6,6-dimethyl-5-oxaspiro[2.5]octane-4,8-dione
SMILESCC1(C)CC(=O)C2(CC2C(C)(C)C)C(=O)O1
InChIInChI=1S/C13H20O3/c1-11(2,3)8-6-13(8)9(14)7-12(4,5)16-10(13)15/h8H,6-7H2,1-5H3
InChIKeyIMZNODOEYSMHPC-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.33
Rot. Bonds

About 2-tert-butyl-6,6-dimethyl-5-oxaspiro[2.5]octane-4,8-dione

2-tert-butyl-6,6-dimethyl-5-oxaspiro[2.5]octane-4,8-dione (PubChem CID 14400218) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-tert-butyl-6,6-dimethyl-5-oxaspiro[2.5]octane-4,8-dione.

Molecular Properties

Compound Name2-tert-butyl-6,6-dimethyl-5-oxaspiro[2.5]octane-4,8-dione
PubChem CID14400218
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-tert-butyl-6,6-dimethyl-5-oxaspiro[2.5]octane-4,8-dione
SMILESCC1(C)CC(=O)C2(CC2C(C)(C)C)C(=O)O1
InChIInChI=1S/C13H20O3/c1-11(2,3)8-6-13(8)9(14)7-12(4,5)16-10(13)15/h8H,6-7H2,1-5H3
InChIKeyIMZNODOEYSMHPC-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6,6-dimethyl-5-oxaspiro[2.5]octane-4,8-dione?
The IUPAC name of 2-tert-butyl-6,6-dimethyl-5-oxaspiro[2.5]octane-4,8-dione (CID 14400218) is 2-tert-butyl-6,6-dimethyl-5-oxaspiro[2.5]octane-4,8-dione.
What is the SMILES notation for 2-tert-butyl-6,6-dimethyl-5-oxaspiro[2.5]octane-4,8-dione?
The canonical SMILES for 2-tert-butyl-6,6-dimethyl-5-oxaspiro[2.5]octane-4,8-dione is CC1(C)CC(=O)C2(CC2C(C)(C)C)C(=O)O1.
What is the InChIKey of 2-tert-butyl-6,6-dimethyl-5-oxaspiro[2.5]octane-4,8-dione?
The InChIKey is IMZNODOEYSMHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-11(2,3)8-6-13(8)9(14)7-12(4,5)16-10(13)15/h8H,6-7H2,1-5H3.
What are the key properties of 2-tert-butyl-6,6-dimethyl-5-oxaspiro[2.5]octane-4,8-dione?
2-tert-butyl-6,6-dimethyl-5-oxaspiro[2.5]octane-4,8-dione has a molecular weight of 224.30 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6,6-dimethyl-5-oxaspiro[2.5]octane-4,8-dione is sourced from PubChem (CID 14400218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).