1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethanone

C11H16O2 — CID 121223694

IUPAC1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethanone
SMILESCC(=O)C12OC1(C)C=CCC2(C)C
InChIInChI=1S/C11H16O2/c1-8(12)11-9(2,3)6-5-7-10(11,4)13-11/h5,7H,6H2,1-4H3
InChIKeyHJBSMHJDZILSHB-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.09
Rot. Bonds1

About 1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethanone

1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethanone (PubChem CID 121223694) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethanone
PubChem CID121223694
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethanone
SMILESCC(=O)C12OC1(C)C=CCC2(C)C
InChIInChI=1S/C11H16O2/c1-8(12)11-9(2,3)6-5-7-10(11,4)13-11/h5,7H,6H2,1-4H3
InChIKeyHJBSMHJDZILSHB-UHFFFAOYSA-N
XLogP2.09
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,6-Trimethyl-1-(3-oxo-but-1-enyl)-7-oxa-bicyclo[4.1.0]hept-4-en-3-one
CID 5363805
(E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one
CID 88782240
2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-4-ene-1-carbaldehyde
CID 130215717
1-(7-Oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one
CID 140997049
1-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one
CID 173442803
1-[(2R)-2-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]oxiran-2-yl]prop-2-en-1-one
CID 10900693
2-Acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 11075347
2,2-dimethyl-1-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]propan-1-one
CID 52936564
(2R)-2-acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 101669246

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethanone?
The IUPAC name of 1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethanone (CID 121223694) is 1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethanone.
What is the SMILES notation for 1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethanone?
The canonical SMILES for 1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethanone is CC(=O)C12OC1(C)C=CCC2(C)C.
What is the InChIKey of 1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethanone?
The InChIKey is HJBSMHJDZILSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8(12)11-9(2,3)6-5-7-10(11,4)13-11/h5,7H,6H2,1-4H3.
What are the key properties of 1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethanone?
1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethanone has a molecular weight of 180.25 g/mol, XLogP of 2.09, 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]hept-4-en-1-yl)ethanone is sourced from PubChem (CID 121223694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).