1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oct-7-en-1-one

C16H27NO — CID 107008376

IUPAC1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oct-7-en-1-one
SMILESC=CCCCCCC(=O)C1CC2CCC(C1)N2C
InChIInChI=1S/C16H27NO/c1-3-4-5-6-7-8-16(18)13-11-14-9-10-15(12-13)17(14)2/h3,13-15H,1,4-12H2,2H3
InChIKeyOZMCHNMKPQTMTI-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.56
Rot. Bonds7

About 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oct-7-en-1-one

1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oct-7-en-1-one (PubChem CID 107008376) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oct-7-en-1-one.

Molecular Properties

Compound Name1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oct-7-en-1-one
PubChem CID107008376
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oct-7-en-1-one
SMILESC=CCCCCCC(=O)C1CC2CCC(C1)N2C
InChIInChI=1S/C16H27NO/c1-3-4-5-6-7-8-16(18)13-11-14-9-10-15(12-13)17(14)2/h3,13-15H,1,4-12H2,2H3
InChIKeyOZMCHNMKPQTMTI-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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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Related Compounds

(1S,2S)-2,8-bis(prop-2-enyl)-8-azabicyclo[3.2.1]octan-3-one
CID 134947963
(1S,2S)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
CID 134966008
4,5,5-Trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
CID 171950157
(1S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
CID 102234243
Tert-butyl 3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 89527353
1-(1-Butyl-5-propylpyrrolidin-2-yl)-2-methylheptan-4-one;4-ethyl-7-methyldec-1-ene;octadecane
CID 177206564
(1S,2R,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decan-3-one
CID 23634569
(1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decan-3-one
CID 23636176
(3R,5R,8R,8aR)-3-ethenyl-8-methyl-5-(2-methylprop-2-enyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
CID 56600814
8-(Cyclohex-3-en-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 62739630
tert-butyl (1S,5R)-3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71818116
2-(1-Pent-4-enylpiperidin-2-yl)cyclopentan-1-one
CID 79545226

Frequently Asked Questions

What is the IUPAC name of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oct-7-en-1-one?
The IUPAC name of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oct-7-en-1-one (CID 107008376) is 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oct-7-en-1-one.
What is the SMILES notation for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oct-7-en-1-one?
The canonical SMILES for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oct-7-en-1-one is C=CCCCCCC(=O)C1CC2CCC(C1)N2C.
What is the InChIKey of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oct-7-en-1-one?
The InChIKey is OZMCHNMKPQTMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-3-4-5-6-7-8-16(18)13-11-14-9-10-15(12-13)17(14)2/h3,13-15H,1,4-12H2,2H3.
What are the key properties of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oct-7-en-1-one?
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oct-7-en-1-one has a molecular weight of 249.40 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oct-7-en-1-one is sourced from PubChem (CID 107008376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).