ethyl 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carboxylate

C15H29NO7 — CID 44791087

IUPACethyl 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carboxylate
SMILESCCOC(=O)N1CCOCCOCCOCCOCCOCC1
InChIInChI=1S/C15H29NO7/c1-2-23-15(17)16-3-5-18-7-9-20-11-13-22-14-12-21-10-8-19-6-4-16/h2-14H2,1H3
InChIKeyBICJQDAXYOVYLW-UHFFFAOYSA-N
MW335.40 g/mol
LogP0.54
Rot. Bonds1

About ethyl 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carboxylate

ethyl 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carboxylate (PubChem CID 44791087) has the molecular formula C15H29NO7 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carboxylate.

Molecular Properties

Compound Nameethyl 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carboxylate
PubChem CID44791087
Molecular FormulaC15H29NO7
Molecular Weight335.40 g/mol
Exact Mass335.19
IUPAC Nameethyl 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carboxylate
SMILESCCOC(=O)N1CCOCCOCCOCCOCCOCC1
InChIInChI=1S/C15H29NO7/c1-2-23-15(17)16-3-5-18-7-9-20-11-13-22-14-12-21-10-8-19-6-4-16/h2-14H2,1H3
InChIKeyBICJQDAXYOVYLW-UHFFFAOYSA-N
XLogP0.54
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carboxylate?
The IUPAC name of ethyl 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carboxylate (CID 44791087) is ethyl 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carboxylate.
What is the SMILES notation for ethyl 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carboxylate?
The canonical SMILES for ethyl 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carboxylate is CCOC(=O)N1CCOCCOCCOCCOCCOCC1.
What is the InChIKey of ethyl 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carboxylate?
The InChIKey is BICJQDAXYOVYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO7/c1-2-23-15(17)16-3-5-18-7-9-20-11-13-22-14-12-21-10-8-19-6-4-16/h2-14H2,1H3.
What are the key properties of ethyl 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carboxylate?
ethyl 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carboxylate is sourced from PubChem (CID 44791087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).