6,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

C10H14O3 — CID 521886

IUPAC6,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCC1CC2C(=O)OC(=O)C1C2(C)C
InChIInChI=1S/C10H14O3/c1-5-4-6-8(11)13-9(12)7(5)10(6,2)3/h5-7H,4H2,1-3H3
InChIKeyDLFUZOOSJJODPF-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.37
Rot. Bonds

About 6,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

6,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione (PubChem CID 521886) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 6,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name6,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
PubChem CID521886
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name6,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCC1CC2C(=O)OC(=O)C1C2(C)C
InChIInChI=1S/C10H14O3/c1-5-4-6-8(11)13-9(12)7(5)10(6,2)3/h5-7H,4H2,1-3H3
InChIKeyDLFUZOOSJJODPF-UHFFFAOYSA-N
XLogP1.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.37
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 6,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 6,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione (CID 521886) is 6,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 6,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 6,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione is CC1CC2C(=O)OC(=O)C1C2(C)C.
What is the InChIKey of 6,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is DLFUZOOSJJODPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-5-4-6-8(11)13-9(12)7(5)10(6,2)3/h5-7H,4H2,1-3H3.
What are the key properties of 6,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
6,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 182.22 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 521886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).