octyl 1-octanoylpiperidine-4-carboxylate

C22H41NO3 — CID 91737674

IUPACoctyl 1-octanoylpiperidine-4-carboxylate
SMILESCCCCCCCCOC(=O)C1CCN(C(=O)CCCCCCC)CC1
InChIInChI=1S/C22H41NO3/c1-3-5-7-9-11-13-19-26-22(25)20-15-17-23(18-16-20)21(24)14-12-10-8-6-4-2/h20H,3-19H2,1-2H3
InChIKeyFPJCKMGOZHIBPL-UHFFFAOYSA-N
MW367.57 g/mol
LogP5.49
Rot. Bonds14

About octyl 1-octanoylpiperidine-4-carboxylate

octyl 1-octanoylpiperidine-4-carboxylate (PubChem CID 91737674) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is octyl 1-octanoylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameoctyl 1-octanoylpiperidine-4-carboxylate
PubChem CID91737674
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Nameoctyl 1-octanoylpiperidine-4-carboxylate
SMILESCCCCCCCCOC(=O)C1CCN(C(=O)CCCCCCC)CC1
InChIInChI=1S/C22H41NO3/c1-3-5-7-9-11-13-19-26-22(25)20-15-17-23(18-16-20)21(24)14-12-10-8-6-4-2/h20H,3-19H2,1-2H3
InChIKeyFPJCKMGOZHIBPL-UHFFFAOYSA-N
XLogP5.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl 1-octanoylpiperidine-4-carboxylate?
The IUPAC name of octyl 1-octanoylpiperidine-4-carboxylate (CID 91737674) is octyl 1-octanoylpiperidine-4-carboxylate.
What is the SMILES notation for octyl 1-octanoylpiperidine-4-carboxylate?
The canonical SMILES for octyl 1-octanoylpiperidine-4-carboxylate is CCCCCCCCOC(=O)C1CCN(C(=O)CCCCCCC)CC1.
What is the InChIKey of octyl 1-octanoylpiperidine-4-carboxylate?
The InChIKey is FPJCKMGOZHIBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO3/c1-3-5-7-9-11-13-19-26-22(25)20-15-17-23(18-16-20)21(24)14-12-10-8-6-4-2/h20H,3-19H2,1-2H3.
What are the key properties of octyl 1-octanoylpiperidine-4-carboxylate?
octyl 1-octanoylpiperidine-4-carboxylate has a molecular weight of 367.57 g/mol, XLogP of 5.49, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1-octanoylpiperidine-4-carboxylate is sourced from PubChem (CID 91737674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).