(8Z)-1-azabicyclo[11.3.1]heptadec-8-en-3-one

C16H27NO — CID 141153329

IUPAC(8Z)-1-azabicyclo[11.3.1]heptadec-8-en-3-one
SMILESO=C1CCCC/C=C\CCCC2CCCN(C1)C2
InChIInChI=1S/C16H27NO/c18-16-11-7-5-3-1-2-4-6-9-15-10-8-12-17(13-15)14-16/h1-2,15H,3-14H2/b2-1-
InChIKeyQJBVITPNYZGTEI-UPHRSURJSA-N
MW249.40 g/mol
LogP3.57
Rot. Bonds

About (8Z)-1-azabicyclo[11.3.1]heptadec-8-en-3-one

(8Z)-1-azabicyclo[11.3.1]heptadec-8-en-3-one (PubChem CID 141153329) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (8Z)-1-azabicyclo[11.3.1]heptadec-8-en-3-one.

Molecular Properties

Compound Name(8Z)-1-azabicyclo[11.3.1]heptadec-8-en-3-one
PubChem CID141153329
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(8Z)-1-azabicyclo[11.3.1]heptadec-8-en-3-one
SMILESO=C1CCCC/C=C\CCCC2CCCN(C1)C2
InChIInChI=1S/C16H27NO/c18-16-11-7-5-3-1-2-4-6-9-15-10-8-12-17(13-15)14-16/h1-2,15H,3-14H2/b2-1-
InChIKeyQJBVITPNYZGTEI-UPHRSURJSA-N
XLogP3.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (8Z)-1-azabicyclo[11.3.1]heptadec-8-en-3-one?
The IUPAC name of (8Z)-1-azabicyclo[11.3.1]heptadec-8-en-3-one (CID 141153329) is (8Z)-1-azabicyclo[11.3.1]heptadec-8-en-3-one.
What is the SMILES notation for (8Z)-1-azabicyclo[11.3.1]heptadec-8-en-3-one?
The canonical SMILES for (8Z)-1-azabicyclo[11.3.1]heptadec-8-en-3-one is O=C1CCCC/C=C\CCCC2CCCN(C1)C2.
What is the InChIKey of (8Z)-1-azabicyclo[11.3.1]heptadec-8-en-3-one?
The InChIKey is QJBVITPNYZGTEI-UPHRSURJSA-N. The full InChI is InChI=1S/C16H27NO/c18-16-11-7-5-3-1-2-4-6-9-15-10-8-12-17(13-15)14-16/h1-2,15H,3-14H2/b2-1-.
What are the key properties of (8Z)-1-azabicyclo[11.3.1]heptadec-8-en-3-one?
(8Z)-1-azabicyclo[11.3.1]heptadec-8-en-3-one has a molecular weight of 249.40 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-1-azabicyclo[11.3.1]heptadec-8-en-3-one is sourced from PubChem (CID 141153329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).