(4,4,6-trimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate

C13H20O3 — CID 15621674

IUPAC(4,4,6-trimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate
SMILESCC(=O)OC1CC2C(=O)CC(C)(C)CC12C
InChIInChI=1S/C13H20O3/c1-8(14)16-11-5-9-10(15)6-12(2,3)7-13(9,11)4/h9,11H,5-7H2,1-4H3
InChIKeyNXVKHSHUOYRUJX-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.33
Rot. Bonds1

About (4,4,6-trimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate

(4,4,6-trimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate (PubChem CID 15621674) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (4,4,6-trimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate.

Molecular Properties

Compound Name(4,4,6-trimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate
PubChem CID15621674
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(4,4,6-trimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate
SMILESCC(=O)OC1CC2C(=O)CC(C)(C)CC12C
InChIInChI=1S/C13H20O3/c1-8(14)16-11-5-9-10(15)6-12(2,3)7-13(9,11)4/h9,11H,5-7H2,1-4H3
InChIKeyNXVKHSHUOYRUJX-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4,4,6-trimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate 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 (4,4,6-trimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate?
The IUPAC name of (4,4,6-trimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate (CID 15621674) is (4,4,6-trimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate.
What is the SMILES notation for (4,4,6-trimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate?
The canonical SMILES for (4,4,6-trimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate is CC(=O)OC1CC2C(=O)CC(C)(C)CC12C.
What is the InChIKey of (4,4,6-trimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate?
The InChIKey is NXVKHSHUOYRUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-8(14)16-11-5-9-10(15)6-12(2,3)7-13(9,11)4/h9,11H,5-7H2,1-4H3.
What are the key properties of (4,4,6-trimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate?
(4,4,6-trimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate has a molecular weight of 224.30 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,6-trimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate is sourced from PubChem (CID 15621674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).