methyl 4-oxo-4-(1,4,7-trioxa-10-azacyclododec-10-yl)butanoate

C13H23NO6 — CID 889401

IUPACmethyl 4-oxo-4-(1,4,7-trioxa-10-azacyclododec-10-yl)butanoate
SMILESCOC(=O)CCC(=O)N1CCOCCOCCOCC1
InChIInChI=1S/C13H23NO6/c1-17-13(16)3-2-12(15)14-4-6-18-8-10-20-11-9-19-7-5-14/h2-11H2,1H3
InChIKeyYBFJKYZHBGIHGF-UHFFFAOYSA-N
MW289.33 g/mol
LogP-0.17
Rot. Bonds3

About methyl 4-oxo-4-(1,4,7-trioxa-10-azacyclododec-10-yl)butanoate

methyl 4-oxo-4-(1,4,7-trioxa-10-azacyclododec-10-yl)butanoate (PubChem CID 889401) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 4-oxo-4-(1,4,7-trioxa-10-azacyclododec-10-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-(1,4,7-trioxa-10-azacyclododec-10-yl)butanoate
PubChem CID889401
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Namemethyl 4-oxo-4-(1,4,7-trioxa-10-azacyclododec-10-yl)butanoate
SMILESCOC(=O)CCC(=O)N1CCOCCOCCOCC1
InChIInChI=1S/C13H23NO6/c1-17-13(16)3-2-12(15)14-4-6-18-8-10-20-11-9-19-7-5-14/h2-11H2,1H3
InChIKeyYBFJKYZHBGIHGF-UHFFFAOYSA-N
XLogP-0.17
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-(1,4,7-trioxa-10-azacyclododec-10-yl)butanoate?
The IUPAC name of methyl 4-oxo-4-(1,4,7-trioxa-10-azacyclododec-10-yl)butanoate (CID 889401) is methyl 4-oxo-4-(1,4,7-trioxa-10-azacyclododec-10-yl)butanoate.
What is the SMILES notation for methyl 4-oxo-4-(1,4,7-trioxa-10-azacyclododec-10-yl)butanoate?
The canonical SMILES for methyl 4-oxo-4-(1,4,7-trioxa-10-azacyclododec-10-yl)butanoate is COC(=O)CCC(=O)N1CCOCCOCCOCC1.
What is the InChIKey of methyl 4-oxo-4-(1,4,7-trioxa-10-azacyclododec-10-yl)butanoate?
The InChIKey is YBFJKYZHBGIHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6/c1-17-13(16)3-2-12(15)14-4-6-18-8-10-20-11-9-19-7-5-14/h2-11H2,1H3.
What are the key properties of methyl 4-oxo-4-(1,4,7-trioxa-10-azacyclododec-10-yl)butanoate?
methyl 4-oxo-4-(1,4,7-trioxa-10-azacyclododec-10-yl)butanoate has a molecular weight of 289.33 g/mol, XLogP of -0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-(1,4,7-trioxa-10-azacyclododec-10-yl)butanoate is sourced from PubChem (CID 889401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).