1,4,10,13-tetraoxa-7-azacycloheptadec-15-ene

C12H23NO4 — CID 54095916

IUPAC1,4,10,13-tetraoxa-7-azacycloheptadec-15-ene
SMILESC1=CCOCCOCCNCCOCCOC1
InChIInChI=1S/C12H23NO4/c1-2-6-15-10-12-17-8-4-13-3-7-16-11-9-14-5-1/h1-2,13H,3-12H2
InChIKeyMXBOFNAJEHTBGJ-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.21
Rot. Bonds

About 1,4,10,13-tetraoxa-7-azacycloheptadec-15-ene

1,4,10,13-tetraoxa-7-azacycloheptadec-15-ene (PubChem CID 54095916) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1,4,10,13-tetraoxa-7-azacycloheptadec-15-ene.

Molecular Properties

Compound Name1,4,10,13-tetraoxa-7-azacycloheptadec-15-ene
PubChem CID54095916
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name1,4,10,13-tetraoxa-7-azacycloheptadec-15-ene
SMILESC1=CCOCCOCCNCCOCCOC1
InChIInChI=1S/C12H23NO4/c1-2-6-15-10-12-17-8-4-13-3-7-16-11-9-14-5-1/h1-2,13H,3-12H2
InChIKeyMXBOFNAJEHTBGJ-UHFFFAOYSA-N
XLogP0.21
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,10,13-tetraoxa-7-azacycloheptadec-15-ene?
The IUPAC name of 1,4,10,13-tetraoxa-7-azacycloheptadec-15-ene (CID 54095916) is 1,4,10,13-tetraoxa-7-azacycloheptadec-15-ene.
What is the SMILES notation for 1,4,10,13-tetraoxa-7-azacycloheptadec-15-ene?
The canonical SMILES for 1,4,10,13-tetraoxa-7-azacycloheptadec-15-ene is C1=CCOCCOCCNCCOCCOC1.
What is the InChIKey of 1,4,10,13-tetraoxa-7-azacycloheptadec-15-ene?
The InChIKey is MXBOFNAJEHTBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-2-6-15-10-12-17-8-4-13-3-7-16-11-9-14-5-1/h1-2,13H,3-12H2.
What are the key properties of 1,4,10,13-tetraoxa-7-azacycloheptadec-15-ene?
1,4,10,13-tetraoxa-7-azacycloheptadec-15-ene has a molecular weight of 245.32 g/mol, XLogP of 0.21, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,10,13-tetraoxa-7-azacycloheptadec-15-ene is sourced from PubChem (CID 54095916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).