1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)hex-5-en-1-one

C14H23NO — CID 112680752

IUPAC1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)hex-5-en-1-one
SMILESC=CCCCC(=O)C1CC2CCC(C1)N2C
InChIInChI=1S/C14H23NO/c1-3-4-5-6-14(16)11-9-12-7-8-13(10-11)15(12)2/h3,11-13H,1,4-10H2,2H3
InChIKeyROQUNDQVWIYIJK-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.78
Rot. Bonds5

About 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)hex-5-en-1-one

1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)hex-5-en-1-one (PubChem CID 112680752) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)hex-5-en-1-one.

Molecular Properties

Compound Name1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)hex-5-en-1-one
PubChem CID112680752
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)hex-5-en-1-one
SMILESC=CCCCC(=O)C1CC2CCC(C1)N2C
InChIInChI=1S/C14H23NO/c1-3-4-5-6-14(16)11-9-12-7-8-13(10-11)15(12)2/h3,11-13H,1,4-10H2,2H3
InChIKeyROQUNDQVWIYIJK-UHFFFAOYSA-N
XLogP2.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.78
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

(6S,7S)-10-methyl-7-prop-2-enyl-10-azabicyclo[4.3.1]decan-8-one
CID 134947919
(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
1-[(2R)-8-methyl-2-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 91303451
1-(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 171938064
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
8-Methyl-2-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-one
CID 90775840
1-(8-Propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 174163893
(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

Frequently Asked Questions

What is the IUPAC name of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)hex-5-en-1-one?
The IUPAC name of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)hex-5-en-1-one (CID 112680752) is 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)hex-5-en-1-one.
What is the SMILES notation for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)hex-5-en-1-one?
The canonical SMILES for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)hex-5-en-1-one is C=CCCCC(=O)C1CC2CCC(C1)N2C.
What is the InChIKey of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)hex-5-en-1-one?
The InChIKey is ROQUNDQVWIYIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-3-4-5-6-14(16)11-9-12-7-8-13(10-11)15(12)2/h3,11-13H,1,4-10H2,2H3.
What are the key properties of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)hex-5-en-1-one?
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)hex-5-en-1-one has a molecular weight of 221.34 g/mol, XLogP of 2.78, 5 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)hex-5-en-1-one is sourced from PubChem (CID 112680752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).