1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone

C11H18O2 — CID 20512484

IUPAC1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone
SMILESCC(=O)C12OC1(C)CCCC2(C)C
InChIInChI=1S/C11H18O2/c1-8(12)11-9(2,3)6-5-7-10(11,4)13-11/h5-7H2,1-4H3
InChIKeySVCOPMQWRUBJSS-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.31
Rot. Bonds1

About 1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone

1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone (PubChem CID 20512484) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone
PubChem CID20512484
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone
SMILESCC(=O)C12OC1(C)CCCC2(C)C
InChIInChI=1S/C11H18O2/c1-8(12)11-9(2,3)6-5-7-10(11,4)13-11/h5-7H2,1-4H3
InChIKeySVCOPMQWRUBJSS-UHFFFAOYSA-N
XLogP2.31
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone?
The IUPAC name of 1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone (CID 20512484) is 1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone.
What is the SMILES notation for 1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone?
The canonical SMILES for 1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone is CC(=O)C12OC1(C)CCCC2(C)C.
What is the InChIKey of 1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone?
The InChIKey is SVCOPMQWRUBJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(12)11-9(2,3)6-5-7-10(11,4)13-11/h5-7H2,1-4H3.
What are the key properties of 1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone?
1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone has a molecular weight of 182.26 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone is sourced from PubChem (CID 20512484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).