ethyl 10-propanoyl-1,7-dioxa-4,10-diazacyclododecane-4-carboxylate

C14H26N2O5 — CID 804206

IUPACethyl 10-propanoyl-1,7-dioxa-4,10-diazacyclododecane-4-carboxylate
SMILESCCOC(=O)N1CCOCCN(C(=O)CC)CCOCC1
InChIInChI=1S/C14H26N2O5/c1-3-13(17)15-5-9-19-11-7-16(14(18)21-4-2)8-12-20-10-6-15/h3-12H2,1-2H3
InChIKeyAYPJXTGGAQKNGJ-UHFFFAOYSA-N
MW302.37 g/mol
LogP0.73
Rot. Bonds2

About ethyl 10-propanoyl-1,7-dioxa-4,10-diazacyclododecane-4-carboxylate

ethyl 10-propanoyl-1,7-dioxa-4,10-diazacyclododecane-4-carboxylate (PubChem CID 804206) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl 10-propanoyl-1,7-dioxa-4,10-diazacyclododecane-4-carboxylate.

Molecular Properties

Compound Nameethyl 10-propanoyl-1,7-dioxa-4,10-diazacyclododecane-4-carboxylate
PubChem CID804206
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Nameethyl 10-propanoyl-1,7-dioxa-4,10-diazacyclododecane-4-carboxylate
SMILESCCOC(=O)N1CCOCCN(C(=O)CC)CCOCC1
InChIInChI=1S/C14H26N2O5/c1-3-13(17)15-5-9-19-11-7-16(14(18)21-4-2)8-12-20-10-6-15/h3-12H2,1-2H3
InChIKeyAYPJXTGGAQKNGJ-UHFFFAOYSA-N
XLogP0.73
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-propanoyl-1,7-dioxa-4,10-diazacyclododecane-4-carboxylate?
The IUPAC name of ethyl 10-propanoyl-1,7-dioxa-4,10-diazacyclododecane-4-carboxylate (CID 804206) is ethyl 10-propanoyl-1,7-dioxa-4,10-diazacyclododecane-4-carboxylate.
What is the SMILES notation for ethyl 10-propanoyl-1,7-dioxa-4,10-diazacyclododecane-4-carboxylate?
The canonical SMILES for ethyl 10-propanoyl-1,7-dioxa-4,10-diazacyclododecane-4-carboxylate is CCOC(=O)N1CCOCCN(C(=O)CC)CCOCC1.
What is the InChIKey of ethyl 10-propanoyl-1,7-dioxa-4,10-diazacyclododecane-4-carboxylate?
The InChIKey is AYPJXTGGAQKNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O5/c1-3-13(17)15-5-9-19-11-7-16(14(18)21-4-2)8-12-20-10-6-15/h3-12H2,1-2H3.
What are the key properties of ethyl 10-propanoyl-1,7-dioxa-4,10-diazacyclododecane-4-carboxylate?
ethyl 10-propanoyl-1,7-dioxa-4,10-diazacyclododecane-4-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-propanoyl-1,7-dioxa-4,10-diazacyclododecane-4-carboxylate is sourced from PubChem (CID 804206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).