2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one

C10H14O2 — CID 14413456

IUPAC2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one
SMILESCC1=CC(C)(C)C2CC1OC2=O
InChIInChI=1S/C10H14O2/c1-6-5-10(2,3)7-4-8(6)12-9(7)11/h5,7-8H,4H2,1-3H3
InChIKeyJHKNAYGQYUKKDQ-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.90
Rot. Bonds

About 2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one

2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 14413456) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one
PubChem CID14413456
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one
SMILESCC1=CC(C)(C)C2CC1OC2=O
InChIInChI=1S/C10H14O2/c1-6-5-10(2,3)7-4-8(6)12-9(7)11/h5,7-8H,4H2,1-3H3
InChIKeyJHKNAYGQYUKKDQ-UHFFFAOYSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of 2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one (CID 14413456) is 2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for 2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for 2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one is CC1=CC(C)(C)C2CC1OC2=O.
What is the InChIKey of 2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is JHKNAYGQYUKKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-5-10(2,3)7-4-8(6)12-9(7)11/h5,7-8H,4H2,1-3H3.
What are the key properties of 2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one?
2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 166.22 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 14413456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).