5-pentyl-9-prop-2-enyl-1-azabicyclo[3.3.1]nonane-4,6-dione

C16H25NO2 — CID 174702930

IUPAC5-pentyl-9-prop-2-enyl-1-azabicyclo[3.3.1]nonane-4,6-dione
SMILESC=CCC1N2CCC(=O)C1(CCCCC)C(=O)CC2
InChIInChI=1S/C16H25NO2/c1-3-5-6-10-16-13(7-4-2)17(11-8-14(16)18)12-9-15(16)19/h4,13H,2-3,5-12H2,1H3
InChIKeyAOOFJODIGJLVBX-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.75
Rot. Bonds6

About 5-pentyl-9-prop-2-enyl-1-azabicyclo[3.3.1]nonane-4,6-dione

5-pentyl-9-prop-2-enyl-1-azabicyclo[3.3.1]nonane-4,6-dione (PubChem CID 174702930) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 5-pentyl-9-prop-2-enyl-1-azabicyclo[3.3.1]nonane-4,6-dione.

Molecular Properties

Compound Name5-pentyl-9-prop-2-enyl-1-azabicyclo[3.3.1]nonane-4,6-dione
PubChem CID174702930
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name5-pentyl-9-prop-2-enyl-1-azabicyclo[3.3.1]nonane-4,6-dione
SMILESC=CCC1N2CCC(=O)C1(CCCCC)C(=O)CC2
InChIInChI=1S/C16H25NO2/c1-3-5-6-10-16-13(7-4-2)17(11-8-14(16)18)12-9-15(16)19/h4,13H,2-3,5-12H2,1H3
InChIKeyAOOFJODIGJLVBX-UHFFFAOYSA-N
XLogP2.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-pentyl-9-prop-2-enyl-1-azabicyclo[3.3.1]nonane-4,6-dione?
The IUPAC name of 5-pentyl-9-prop-2-enyl-1-azabicyclo[3.3.1]nonane-4,6-dione (CID 174702930) is 5-pentyl-9-prop-2-enyl-1-azabicyclo[3.3.1]nonane-4,6-dione.
What is the SMILES notation for 5-pentyl-9-prop-2-enyl-1-azabicyclo[3.3.1]nonane-4,6-dione?
The canonical SMILES for 5-pentyl-9-prop-2-enyl-1-azabicyclo[3.3.1]nonane-4,6-dione is C=CCC1N2CCC(=O)C1(CCCCC)C(=O)CC2.
What is the InChIKey of 5-pentyl-9-prop-2-enyl-1-azabicyclo[3.3.1]nonane-4,6-dione?
The InChIKey is AOOFJODIGJLVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-5-6-10-16-13(7-4-2)17(11-8-14(16)18)12-9-15(16)19/h4,13H,2-3,5-12H2,1H3.
What are the key properties of 5-pentyl-9-prop-2-enyl-1-azabicyclo[3.3.1]nonane-4,6-dione?
5-pentyl-9-prop-2-enyl-1-azabicyclo[3.3.1]nonane-4,6-dione has a molecular weight of 263.38 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-9-prop-2-enyl-1-azabicyclo[3.3.1]nonane-4,6-dione is sourced from PubChem (CID 174702930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).