8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

C9H12O3 — CID 19797203

IUPAC8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCC1(C)C2CCC1C(=O)OC2=O
InChIInChI=1S/C9H12O3/c1-9(2)5-3-4-6(9)8(11)12-7(5)10/h5-6H,3-4H2,1-2H3
InChIKeyAZYBWSVHQROTPT-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.12
Rot. Bonds

About 8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione (PubChem CID 19797203) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
PubChem CID19797203
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCC1(C)C2CCC1C(=O)OC2=O
InChIInChI=1S/C9H12O3/c1-9(2)5-3-4-6(9)8(11)12-7(5)10/h5-6H,3-4H2,1-2H3
InChIKeyAZYBWSVHQROTPT-UHFFFAOYSA-N
XLogP1.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.12
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 8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione (CID 19797203) is 8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione is CC1(C)C2CCC1C(=O)OC2=O.
What is the InChIKey of 8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is AZYBWSVHQROTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(2)5-3-4-6(9)8(11)12-7(5)10/h5-6H,3-4H2,1-2H3.
What are the key properties of 8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 168.19 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 19797203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).