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

C13H18O2 — CID 13098264

IUPAC5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCC1(CC)OC(=O)C2C3C=CC(C3)C21
InChIInChI=1S/C13H18O2/c1-3-13(4-2)11-9-6-5-8(7-9)10(11)12(14)15-13/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyIZCXRHZWWCVFMX-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.54
Rot. Bonds2

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

5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 13098264) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID13098264
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCC1(CC)OC(=O)C2C3C=CC(C3)C21
InChIInChI=1S/C13H18O2/c1-3-13(4-2)11-9-6-5-8(7-9)10(11)12(14)15-13/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyIZCXRHZWWCVFMX-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.54
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-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of 5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 13098264) is 5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for 5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for 5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is CCC1(CC)OC(=O)C2C3C=CC(C3)C21.
What is the InChIKey of 5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is IZCXRHZWWCVFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-13(4-2)11-9-6-5-8(7-9)10(11)12(14)15-13/h5-6,8-11H,3-4,7H2,1-2H3.
What are the key properties of 5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 206.28 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 13098264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).