5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

C11H14O2 — CID 59951011

IUPAC5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC1(C)OC(=O)C2C3C=CC(C3)C21
InChIInChI=1S/C11H14O2/c1-11(2)9-7-4-3-6(5-7)8(9)10(12)13-11/h3-4,6-9H,5H2,1-2H3
InChIKeyRWVWXFNXAFQZPP-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.76
Rot. Bonds

About 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 59951011) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID59951011
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC1(C)OC(=O)C2C3C=CC(C3)C21
InChIInChI=1S/C11H14O2/c1-11(2)9-7-4-3-6(5-7)8(9)10(12)13-11/h3-4,6-9H,5H2,1-2H3
InChIKeyRWVWXFNXAFQZPP-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 59951011) is 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is CC1(C)OC(=O)C2C3C=CC(C3)C21.
What is the InChIKey of 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is RWVWXFNXAFQZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-11(2)9-7-4-3-6(5-7)8(9)10(12)13-11/h3-4,6-9H,5H2,1-2H3.
What are the key properties of 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 178.23 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 59951011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).