ethyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate

C11H21NO5 — CID 766197

IUPACethyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate
SMILESCCOC(=O)N1CCOCCOCCOCC1
InChIInChI=1S/C11H21NO5/c1-2-17-11(13)12-3-5-14-7-9-16-10-8-15-6-4-12/h2-10H2,1H3
InChIKeyZVKVEINYJJFSET-UHFFFAOYSA-N
MW247.29 g/mol
LogP0.51
Rot. Bonds1

About ethyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate

ethyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate (PubChem CID 766197) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate.

Molecular Properties

Compound Nameethyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate
PubChem CID766197
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Nameethyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate
SMILESCCOC(=O)N1CCOCCOCCOCC1
InChIInChI=1S/C11H21NO5/c1-2-17-11(13)12-3-5-14-7-9-16-10-8-15-6-4-12/h2-10H2,1H3
InChIKeyZVKVEINYJJFSET-UHFFFAOYSA-N
XLogP0.51
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1,4,7-trioxa-10-azacyclododecane-10-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 ethyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate?
The IUPAC name of ethyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate (CID 766197) is ethyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate.
What is the SMILES notation for ethyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate?
The canonical SMILES for ethyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate is CCOC(=O)N1CCOCCOCCOCC1.
What is the InChIKey of ethyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate?
The InChIKey is ZVKVEINYJJFSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5/c1-2-17-11(13)12-3-5-14-7-9-16-10-8-15-6-4-12/h2-10H2,1H3.
What are the key properties of ethyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate?
ethyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate is sourced from PubChem (CID 766197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).