9-(7-methyloctyl)-9-azabicyclo[3.3.1]nonan-3-one

C17H31NO — CID 114004422

IUPAC9-(7-methyloctyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCC(C)CCCCCCN1C2CCCC1CC(=O)C2
InChIInChI=1S/C17H31NO/c1-14(2)8-5-3-4-6-11-18-15-9-7-10-16(18)13-17(19)12-15/h14-16H,3-13H2,1-2H3
InChIKeySDZAMXJAPOJCGD-UHFFFAOYSA-N
MW265.44 g/mol
LogP4.18
Rot. Bonds7

About 9-(7-methyloctyl)-9-azabicyclo[3.3.1]nonan-3-one

9-(7-methyloctyl)-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 114004422) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 9-(7-methyloctyl)-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-(7-methyloctyl)-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID114004422
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name9-(7-methyloctyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCC(C)CCCCCCN1C2CCCC1CC(=O)C2
InChIInChI=1S/C17H31NO/c1-14(2)8-5-3-4-6-11-18-15-9-7-10-16(18)13-17(19)12-15/h14-16H,3-13H2,1-2H3
InChIKeySDZAMXJAPOJCGD-UHFFFAOYSA-N
XLogP4.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 9-(7-methyloctyl)-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-(7-methyloctyl)-9-azabicyclo[3.3.1]nonan-3-one (CID 114004422) is 9-(7-methyloctyl)-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-(7-methyloctyl)-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-(7-methyloctyl)-9-azabicyclo[3.3.1]nonan-3-one is CC(C)CCCCCCN1C2CCCC1CC(=O)C2.
What is the InChIKey of 9-(7-methyloctyl)-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is SDZAMXJAPOJCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-14(2)8-5-3-4-6-11-18-15-9-7-10-16(18)13-17(19)12-15/h14-16H,3-13H2,1-2H3.
What are the key properties of 9-(7-methyloctyl)-9-azabicyclo[3.3.1]nonan-3-one?
9-(7-methyloctyl)-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 265.44 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(7-methyloctyl)-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 114004422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).