1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

C11H16O3 — CID 20641235

IUPAC1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C11H16O3/c1-7(12)11-6-5-10(4,8(13)14-11)9(11,2)3/h5-6H2,1-4H3
InChIKeyOXCXLOAEGPLGMC-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.70
Rot. Bonds1

About 1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 20641235) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID20641235
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C11H16O3/c1-7(12)11-6-5-10(4,8(13)14-11)9(11,2)3/h5-6H2,1-4H3
InChIKeyOXCXLOAEGPLGMC-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 20641235) is 1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is CC(=O)C12CCC(C)(C(=O)O1)C2(C)C.
What is the InChIKey of 1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is OXCXLOAEGPLGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7(12)11-6-5-10(4,8(13)14-11)9(11,2)3/h5-6H2,1-4H3.
What are the key properties of 1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 196.25 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 20641235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).