5-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hex-4-en-1-one

C14H23NO2 — CID 171937935

IUPAC5-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hex-4-en-1-one
SMILESCC(C)=CCCC(=O)C1CC2COCC(C1)N2
InChIInChI=1S/C14H23NO2/c1-10(2)4-3-5-14(16)11-6-12-8-17-9-13(7-11)15-12/h4,11-13,15H,3,5-9H2,1-2H3
InChIKeyJUVCYVMRRWWRGN-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.07
Rot. Bonds4

About 5-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hex-4-en-1-one

5-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hex-4-en-1-one (PubChem CID 171937935) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 5-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hex-4-en-1-one.

Molecular Properties

Compound Name5-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hex-4-en-1-one
PubChem CID171937935
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name5-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hex-4-en-1-one
SMILESCC(C)=CCCC(=O)C1CC2COCC(C1)N2
InChIInChI=1S/C14H23NO2/c1-10(2)4-3-5-14(16)11-6-12-8-17-9-13(7-11)15-12/h4,11-13,15H,3,5-9H2,1-2H3
InChIKeyJUVCYVMRRWWRGN-UHFFFAOYSA-N
XLogP2.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hex-4-en-1-one?
The IUPAC name of 5-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hex-4-en-1-one (CID 171937935) is 5-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hex-4-en-1-one.
What is the SMILES notation for 5-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hex-4-en-1-one?
The canonical SMILES for 5-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hex-4-en-1-one is CC(C)=CCCC(=O)C1CC2COCC(C1)N2.
What is the InChIKey of 5-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hex-4-en-1-one?
The InChIKey is JUVCYVMRRWWRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-10(2)4-3-5-14(16)11-6-12-8-17-9-13(7-11)15-12/h4,11-13,15H,3,5-9H2,1-2H3.
What are the key properties of 5-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hex-4-en-1-one?
5-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hex-4-en-1-one has a molecular weight of 237.34 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hex-4-en-1-one is sourced from PubChem (CID 171937935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).