methyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate

C17H23NO6 — CID 15945098

IUPACmethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CCOCCOCCOCC1
InChIInChI=1S/C17H23NO6/c1-21-17(20)15-5-3-2-4-14(15)16(19)18-6-8-22-10-12-24-13-11-23-9-7-18/h2-5H,6-13H2,1H3
InChIKeyJVEULCRPFMLDSE-UHFFFAOYSA-N
MW337.37 g/mol
LogP0.98
Rot. Bonds2

About methyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate

methyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate (PubChem CID 15945098) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is methyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate
PubChem CID15945098
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namemethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CCOCCOCCOCC1
InChIInChI=1S/C17H23NO6/c1-21-17(20)15-5-3-2-4-14(15)16(19)18-6-8-22-10-12-24-13-11-23-9-7-18/h2-5H,6-13H2,1H3
InChIKeyJVEULCRPFMLDSE-UHFFFAOYSA-N
XLogP0.98
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate?
The IUPAC name of methyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate (CID 15945098) is methyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate.
What is the SMILES notation for methyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate?
The canonical SMILES for methyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate is COC(=O)c1ccccc1C(=O)N1CCOCCOCCOCC1.
What is the InChIKey of methyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate?
The InChIKey is JVEULCRPFMLDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-21-17(20)15-5-3-2-4-14(15)16(19)18-6-8-22-10-12-24-13-11-23-9-7-18/h2-5H,6-13H2,1H3.
What are the key properties of methyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate?
methyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate has a molecular weight of 337.37 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate is sourced from PubChem (CID 15945098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).