7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C19H35NO — CID 171974275

IUPAC7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCCCCCCCCCCCCC1=CC2COCC(C1)N2
InChIInChI=1S/C19H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-18-15-21-16-19(14-17)20-18/h13,18-20H,2-12,14-16H2,1H3
InChIKeyWLSWJYVMWYVWEY-UHFFFAOYSA-N
MW293.50 g/mol
LogP4.98
Rot. Bonds11

About 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene

7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171974275) has the molecular formula C19H35NO and a molecular weight of 293.50 g/mol. Its IUPAC name is 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171974275
Molecular FormulaC19H35NO
Molecular Weight293.50 g/mol
Exact Mass293.27
IUPAC Name7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCCCCCCCCCCCCC1=CC2COCC(C1)N2
InChIInChI=1S/C19H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-18-15-21-16-19(14-17)20-18/h13,18-20H,2-12,14-16H2,1H3
InChIKeyWLSWJYVMWYVWEY-UHFFFAOYSA-N
XLogP4.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.50
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171974275) is 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene is CCCCCCCCCCCCC1=CC2COCC(C1)N2.
What is the InChIKey of 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is WLSWJYVMWYVWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-18-15-21-16-19(14-17)20-18/h13,18-20H,2-12,14-16H2,1H3.
What are the key properties of 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 293.50 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171974275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).