octyl 2,6-diethyl-2,3,6-trimethylpiperidine-1-carboxylate

C21H41NO2 — CID 22754576

IUPACoctyl 2,6-diethyl-2,3,6-trimethylpiperidine-1-carboxylate
SMILESCCCCCCCCOC(=O)N1C(C)(CC)CCC(C)C1(C)CC
InChIInChI=1S/C21H41NO2/c1-7-10-11-12-13-14-17-24-19(23)22-20(5,8-2)16-15-18(4)21(22,6)9-3/h18H,7-17H2,1-6H3
InChIKeyINIYVYBAJLSQTB-UHFFFAOYSA-N
MW339.56 g/mol
LogP6.55
Rot. Bonds9

About octyl 2,6-diethyl-2,3,6-trimethylpiperidine-1-carboxylate

octyl 2,6-diethyl-2,3,6-trimethylpiperidine-1-carboxylate (PubChem CID 22754576) has the molecular formula C21H41NO2 and a molecular weight of 339.56 g/mol. Its IUPAC name is octyl 2,6-diethyl-2,3,6-trimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameoctyl 2,6-diethyl-2,3,6-trimethylpiperidine-1-carboxylate
PubChem CID22754576
Molecular FormulaC21H41NO2
Molecular Weight339.56 g/mol
Exact Mass339.31
IUPAC Nameoctyl 2,6-diethyl-2,3,6-trimethylpiperidine-1-carboxylate
SMILESCCCCCCCCOC(=O)N1C(C)(CC)CCC(C)C1(C)CC
InChIInChI=1S/C21H41NO2/c1-7-10-11-12-13-14-17-24-19(23)22-20(5,8-2)16-15-18(4)21(22,6)9-3/h18H,7-17H2,1-6H3
InChIKeyINIYVYBAJLSQTB-UHFFFAOYSA-N
XLogP6.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.56
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,6-diethyl-2,3,6-trimethylpiperidine-1-carboxylate?
The IUPAC name of octyl 2,6-diethyl-2,3,6-trimethylpiperidine-1-carboxylate (CID 22754576) is octyl 2,6-diethyl-2,3,6-trimethylpiperidine-1-carboxylate.
What is the SMILES notation for octyl 2,6-diethyl-2,3,6-trimethylpiperidine-1-carboxylate?
The canonical SMILES for octyl 2,6-diethyl-2,3,6-trimethylpiperidine-1-carboxylate is CCCCCCCCOC(=O)N1C(C)(CC)CCC(C)C1(C)CC.
What is the InChIKey of octyl 2,6-diethyl-2,3,6-trimethylpiperidine-1-carboxylate?
The InChIKey is INIYVYBAJLSQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO2/c1-7-10-11-12-13-14-17-24-19(23)22-20(5,8-2)16-15-18(4)21(22,6)9-3/h18H,7-17H2,1-6H3.
What are the key properties of octyl 2,6-diethyl-2,3,6-trimethylpiperidine-1-carboxylate?
octyl 2,6-diethyl-2,3,6-trimethylpiperidine-1-carboxylate has a molecular weight of 339.56 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2,6-diethyl-2,3,6-trimethylpiperidine-1-carboxylate is sourced from PubChem (CID 22754576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).