(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate

C21H34O3 — CID 20771727

IUPAC(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCC1OC(CC)C2C3CC(CC3C(=O)OC3(CC)CCCC3)C12
InChIInChI=1S/C21H34O3/c1-4-16-18-13-11-14(19(18)17(5-2)23-16)15(12-13)20(22)24-21(6-3)9-7-8-10-21/h13-19H,4-12H2,1-3H3
InChIKeyXUUNVPQBKFEFTQ-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.73
Rot. Bonds5

About (1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate

(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 20771727) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID20771727
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCC1OC(CC)C2C3CC(CC3C(=O)OC3(CC)CCCC3)C12
InChIInChI=1S/C21H34O3/c1-4-16-18-13-11-14(19(18)17(5-2)23-16)15(12-13)20(22)24-21(6-3)9-7-8-10-21/h13-19H,4-12H2,1-3H3
InChIKeyXUUNVPQBKFEFTQ-UHFFFAOYSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate 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-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of (1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate (CID 20771727) is (1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for (1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for (1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate is CCC1OC(CC)C2C3CC(CC3C(=O)OC3(CC)CCCC3)C12.
What is the InChIKey of (1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is XUUNVPQBKFEFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-4-16-18-13-11-14(19(18)17(5-2)23-16)15(12-13)20(22)24-21(6-3)9-7-8-10-21/h13-19H,4-12H2,1-3H3.
What are the key properties of (1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate?
(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 334.50 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 20771727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).