4-hexyl-4-azatricyclo[4.3.1.13,8]undecan-5-one

C16H27NO — CID 15154366

IUPAC4-hexyl-4-azatricyclo[4.3.1.13,8]undecan-5-one
SMILESCCCCCCN1C(=O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H27NO/c1-2-3-4-5-6-17-15-10-12-7-13(11-15)9-14(8-12)16(17)18/h12-15H,2-11H2,1H3
InChIKeyXEOSBPMAMATDGQ-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.60
Rot. Bonds5

About 4-hexyl-4-azatricyclo[4.3.1.13,8]undecan-5-one

4-hexyl-4-azatricyclo[4.3.1.13,8]undecan-5-one (PubChem CID 15154366) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 4-hexyl-4-azatricyclo[4.3.1.13,8]undecan-5-one.

Molecular Properties

Compound Name4-hexyl-4-azatricyclo[4.3.1.13,8]undecan-5-one
PubChem CID15154366
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name4-hexyl-4-azatricyclo[4.3.1.13,8]undecan-5-one
SMILESCCCCCCN1C(=O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H27NO/c1-2-3-4-5-6-17-15-10-12-7-13(11-15)9-14(8-12)16(17)18/h12-15H,2-11H2,1H3
InChIKeyXEOSBPMAMATDGQ-UHFFFAOYSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hexyl-4-azatricyclo[4.3.1.13,8]undecan-5-one?
The IUPAC name of 4-hexyl-4-azatricyclo[4.3.1.13,8]undecan-5-one (CID 15154366) is 4-hexyl-4-azatricyclo[4.3.1.13,8]undecan-5-one.
What is the SMILES notation for 4-hexyl-4-azatricyclo[4.3.1.13,8]undecan-5-one?
The canonical SMILES for 4-hexyl-4-azatricyclo[4.3.1.13,8]undecan-5-one is CCCCCCN1C(=O)C2CC3CC(C2)CC1C3.
What is the InChIKey of 4-hexyl-4-azatricyclo[4.3.1.13,8]undecan-5-one?
The InChIKey is XEOSBPMAMATDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-2-3-4-5-6-17-15-10-12-7-13(11-15)9-14(8-12)16(17)18/h12-15H,2-11H2,1H3.
What are the key properties of 4-hexyl-4-azatricyclo[4.3.1.13,8]undecan-5-one?
4-hexyl-4-azatricyclo[4.3.1.13,8]undecan-5-one has a molecular weight of 249.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-4-azatricyclo[4.3.1.13,8]undecan-5-one is sourced from PubChem (CID 15154366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).