1,4,7-trioxa-10-azacyclododecane

C8H17NO3 — CID 545817

IUPAC1,4,7-trioxa-10-azacyclododecane
SMILESC1COCCOCCOCCN1
InChIInChI=1S/C8H17NO3/c1-3-10-5-7-12-8-6-11-4-2-9-1/h9H,1-8H2
InChIKeyQNSRHBOZQLXYNV-UHFFFAOYSA-N
MW175.23 g/mol
LogP-0.36
Rot. Bonds

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

1,4,7-trioxa-10-azacyclododecane (PubChem CID 545817) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 1,4,7-trioxa-10-azacyclododecane.

Molecular Properties

Compound Name1,4,7-trioxa-10-azacyclododecane
PubChem CID545817
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name1,4,7-trioxa-10-azacyclododecane
SMILESC1COCCOCCOCCN1
InChIInChI=1S/C8H17NO3/c1-3-10-5-7-12-8-6-11-4-2-9-1/h9H,1-8H2
InChIKeyQNSRHBOZQLXYNV-UHFFFAOYSA-N
XLogP-0.36
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4,7-trioxa-10-azacyclododecane?
The IUPAC name of 1,4,7-trioxa-10-azacyclododecane (CID 545817) is 1,4,7-trioxa-10-azacyclododecane.
What is the SMILES notation for 1,4,7-trioxa-10-azacyclododecane?
The canonical SMILES for 1,4,7-trioxa-10-azacyclododecane is C1COCCOCCOCCN1.
What is the InChIKey of 1,4,7-trioxa-10-azacyclododecane?
The InChIKey is QNSRHBOZQLXYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-3-10-5-7-12-8-6-11-4-2-9-1/h9H,1-8H2.
What are the key properties of 1,4,7-trioxa-10-azacyclododecane?
1,4,7-trioxa-10-azacyclododecane has a molecular weight of 175.23 g/mol, XLogP of -0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-trioxa-10-azacyclododecane is sourced from PubChem (CID 545817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).