1-octylpiperidin-3-one;1-octylpiperidin-4-one

C26H50N2O2 — CID 68829117

IUPAC1-octylpiperidin-3-one;1-octylpiperidin-4-one
SMILESCCCCCCCCN1CCC(=O)CC1.CCCCCCCCN1CCCC(=O)C1
InChIInChI=1S/2C13H25NO/c1-2-3-4-5-6-7-10-14-11-8-13(15)9-12-14;1-2-3-4-5-6-7-10-14-11-8-9-13(15)12-14/h2*2-12H2,1H3
InChIKeyQRIJPOFOFOQGOD-UHFFFAOYSA-N
MW422.70 g/mol
LogP6.02
Rot. Bonds14

About 1-octylpiperidin-3-one;1-octylpiperidin-4-one

1-octylpiperidin-3-one;1-octylpiperidin-4-one (PubChem CID 68829117) has the molecular formula C26H50N2O2 and a molecular weight of 422.70 g/mol. Its IUPAC name is 1-octylpiperidin-3-one;1-octylpiperidin-4-one.

Molecular Properties

Compound Name1-octylpiperidin-3-one;1-octylpiperidin-4-one
PubChem CID68829117
Molecular FormulaC26H50N2O2
Molecular Weight422.70 g/mol
Exact Mass422.39
IUPAC Name1-octylpiperidin-3-one;1-octylpiperidin-4-one
SMILESCCCCCCCCN1CCC(=O)CC1.CCCCCCCCN1CCCC(=O)C1
InChIInChI=1S/2C13H25NO/c1-2-3-4-5-6-7-10-14-11-8-13(15)9-12-14;1-2-3-4-5-6-7-10-14-11-8-9-13(15)12-14/h2*2-12H2,1H3
InChIKeyQRIJPOFOFOQGOD-UHFFFAOYSA-N
XLogP6.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-pentadecylpiperidin-4-one
CID 10267366
1-butylpyrrolidin-3-one
CID 23052762
butane;1-butylpiperidin-4-one
CID 177152756
1-(5-butoxypentyl)piperidin-4-one
CID 18001872
1-(6-butoxyhexyl)piperidin-4-one
CID 70277022
1-(4-butoxybutyl)piperidin-4-one
CID 70278532
1-heptylazetidine
CID 134402356
1-(3-aminopropyl)piperidin-3-one
CID 53402694
1-(5-propoxypentyl)piperidin-4-one
CID 70277123
1-(3-aminopropyl)piperidin-3-one;hydrochloride
CID 115019257
1-decylpiperidine
CID 4649960
1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane
CID 24824731

Frequently Asked Questions

What is the IUPAC name of 1-octylpiperidin-3-one;1-octylpiperidin-4-one?
The IUPAC name of 1-octylpiperidin-3-one;1-octylpiperidin-4-one (CID 68829117) is 1-octylpiperidin-3-one;1-octylpiperidin-4-one.
What is the SMILES notation for 1-octylpiperidin-3-one;1-octylpiperidin-4-one?
The canonical SMILES for 1-octylpiperidin-3-one;1-octylpiperidin-4-one is CCCCCCCCN1CCC(=O)CC1.CCCCCCCCN1CCCC(=O)C1.
What is the InChIKey of 1-octylpiperidin-3-one;1-octylpiperidin-4-one?
The InChIKey is QRIJPOFOFOQGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H25NO/c1-2-3-4-5-6-7-10-14-11-8-13(15)9-12-14;1-2-3-4-5-6-7-10-14-11-8-9-13(15)12-14/h2*2-12H2,1H3.
What are the key properties of 1-octylpiperidin-3-one;1-octylpiperidin-4-one?
1-octylpiperidin-3-one;1-octylpiperidin-4-one has a molecular weight of 422.70 g/mol, XLogP of 6.02, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylpiperidin-3-one;1-octylpiperidin-4-one is sourced from PubChem (CID 68829117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).