1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one

C16H27NO — CID 171937878

IUPAC1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one
SMILESC=CCCCCC(=O)C1CC2CCCC(C1)N2C
InChIInChI=1S/C16H27NO/c1-3-4-5-6-10-16(18)13-11-14-8-7-9-15(12-13)17(14)2/h3,13-15H,1,4-12H2,2H3
InChIKeySQMCGBGHDTXAHT-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.56
Rot. Bonds6

About 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one

1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one (PubChem CID 171937878) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one.

Molecular Properties

Compound Name1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one
PubChem CID171937878
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one
SMILESC=CCCCCC(=O)C1CC2CCCC(C1)N2C
InChIInChI=1S/C16H27NO/c1-3-4-5-6-10-16(18)13-11-14-8-7-9-15(12-13)17(14)2/h3,13-15H,1,4-12H2,2H3
InChIKeySQMCGBGHDTXAHT-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
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 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one?
The IUPAC name of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one (CID 171937878) is 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one.
What is the SMILES notation for 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one?
The canonical SMILES for 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one is C=CCCCCC(=O)C1CC2CCCC(C1)N2C.
What is the InChIKey of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one?
The InChIKey is SQMCGBGHDTXAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-3-4-5-6-10-16(18)13-11-14-8-7-9-15(12-13)17(14)2/h3,13-15H,1,4-12H2,2H3.
What are the key properties of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one?
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one has a molecular weight of 249.40 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one is sourced from PubChem (CID 171937878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).