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

C13H25NO5 — CID 3805738

IUPACbutyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate
SMILESCCCCOC(=O)N1CCOCCOCCOCC1
InChIInChI=1S/C13H25NO5/c1-2-3-6-19-13(15)14-4-7-16-9-11-18-12-10-17-8-5-14/h2-12H2,1H3
InChIKeyGPAFQFNOEKOEEL-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.29
Rot. Bonds3

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

butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate (PubChem CID 3805738) has the molecular formula C13H25NO5 and a molecular weight of 275.34 g/mol. Its IUPAC name is butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate.

Molecular Properties

Compound Namebutyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate
PubChem CID3805738
Molecular FormulaC13H25NO5
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Namebutyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate
SMILESCCCCOC(=O)N1CCOCCOCCOCC1
InChIInChI=1S/C13H25NO5/c1-2-3-6-19-13(15)14-4-7-16-9-11-18-12-10-17-8-5-14/h2-12H2,1H3
InChIKeyGPAFQFNOEKOEEL-UHFFFAOYSA-N
XLogP1.29
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate?
The IUPAC name of butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate (CID 3805738) is butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate.
What is the SMILES notation for butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate?
The canonical SMILES for butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate is CCCCOC(=O)N1CCOCCOCCOCC1.
What is the InChIKey of butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate?
The InChIKey is GPAFQFNOEKOEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5/c1-2-3-6-19-13(15)14-4-7-16-9-11-18-12-10-17-8-5-14/h2-12H2,1H3.
What are the key properties of butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate?
butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate has a molecular weight of 275.34 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate is sourced from PubChem (CID 3805738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).