[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)propyl] acetate

C23H36O4 — CID 20608199

IUPAC[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)propyl] acetate
SMILESCCC1CC(CC)C2C3CC(CC3C(CC)(OC(C)=O)C3CCOC3=O)C12
InChIInChI=1S/C23H36O4/c1-5-14-10-15(6-2)21-17-11-16(20(14)21)12-19(17)23(7-3,27-13(4)24)18-8-9-26-22(18)25/h14-21H,5-12H2,1-4H3
InChIKeyXKSBBIJVAFMZJR-UHFFFAOYSA-N
MW376.54 g/mol
LogP4.61
Rot. Bonds6

About [1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)propyl] acetate

[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)propyl] acetate (PubChem CID 20608199) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is [1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)propyl] acetate.

Molecular Properties

Compound Name[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)propyl] acetate
PubChem CID20608199
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)propyl] acetate
SMILESCCC1CC(CC)C2C3CC(CC3C(CC)(OC(C)=O)C3CCOC3=O)C12
InChIInChI=1S/C23H36O4/c1-5-14-10-15(6-2)21-17-11-16(20(14)21)12-19(17)23(7-3,27-13(4)24)18-8-9-26-22(18)25/h14-21H,5-12H2,1-4H3
InChIKeyXKSBBIJVAFMZJR-UHFFFAOYSA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)propyl] 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 [1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)propyl] acetate?
The IUPAC name of [1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)propyl] acetate (CID 20608199) is [1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)propyl] acetate.
What is the SMILES notation for [1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)propyl] acetate?
The canonical SMILES for [1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)propyl] acetate is CCC1CC(CC)C2C3CC(CC3C(CC)(OC(C)=O)C3CCOC3=O)C12.
What is the InChIKey of [1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)propyl] acetate?
The InChIKey is XKSBBIJVAFMZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-5-14-10-15(6-2)21-17-11-16(20(14)21)12-19(17)23(7-3,27-13(4)24)18-8-9-26-22(18)25/h14-21H,5-12H2,1-4H3.
What are the key properties of [1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)propyl] acetate?
[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)propyl] acetate has a molecular weight of 376.54 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)propyl] acetate is sourced from PubChem (CID 20608199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).