2,2,6,6-tetramethyl-4-[(Z)-octadec-9-enoxy]-1-[(Z)-octadec-9-enyl]piperidine

C45H87NO — CID 70530285

IUPAC2,2,6,6-tetramethyl-4-[(Z)-octadec-9-enoxy]-1-[(Z)-octadec-9-enyl]piperidine
SMILESCCCCCCCC/C=C\CCCCCCCCOC1CC(C)(C)N(CCCCCCCC/C=C\CCCCCCCC)C(C)(C)C1
InChIInChI=1S/C45H87NO/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46-44(3,4)41-43(42-45(46,5)6)47-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,43H,7-20,25-42H2,1-6H3/b23-21-,24-22-
InChIKeyKAKJTOUKQIMWIQ-SXAUZNKPSA-N
MW658.20 g/mol
LogP15.10
Rot. Bonds33

About 2,2,6,6-tetramethyl-4-[(Z)-octadec-9-enoxy]-1-[(Z)-octadec-9-enyl]piperidine

2,2,6,6-tetramethyl-4-[(Z)-octadec-9-enoxy]-1-[(Z)-octadec-9-enyl]piperidine (PubChem CID 70530285) has the molecular formula C45H87NO and a molecular weight of 658.20 g/mol. Its IUPAC name is 2,2,6,6-tetramethyl-4-[(Z)-octadec-9-enoxy]-1-[(Z)-octadec-9-enyl]piperidine.

Molecular Properties

Compound Name2,2,6,6-tetramethyl-4-[(Z)-octadec-9-enoxy]-1-[(Z)-octadec-9-enyl]piperidine
PubChem CID70530285
Molecular FormulaC45H87NO
Molecular Weight658.20 g/mol
Exact Mass657.68
IUPAC Name2,2,6,6-tetramethyl-4-[(Z)-octadec-9-enoxy]-1-[(Z)-octadec-9-enyl]piperidine
SMILESCCCCCCCC/C=C\CCCCCCCCOC1CC(C)(C)N(CCCCCCCC/C=C\CCCCCCCC)C(C)(C)C1
InChIInChI=1S/C45H87NO/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46-44(3,4)41-43(42-45(46,5)6)47-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,43H,7-20,25-42H2,1-6H3/b23-21-,24-22-
InChIKeyKAKJTOUKQIMWIQ-SXAUZNKPSA-N
XLogP15.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.20
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethyl-4-[(Z)-octadec-9-enoxy]-1-[(Z)-octadec-9-enyl]piperidine?
The IUPAC name of 2,2,6,6-tetramethyl-4-[(Z)-octadec-9-enoxy]-1-[(Z)-octadec-9-enyl]piperidine (CID 70530285) is 2,2,6,6-tetramethyl-4-[(Z)-octadec-9-enoxy]-1-[(Z)-octadec-9-enyl]piperidine.
What is the SMILES notation for 2,2,6,6-tetramethyl-4-[(Z)-octadec-9-enoxy]-1-[(Z)-octadec-9-enyl]piperidine?
The canonical SMILES for 2,2,6,6-tetramethyl-4-[(Z)-octadec-9-enoxy]-1-[(Z)-octadec-9-enyl]piperidine is CCCCCCCC/C=C\CCCCCCCCOC1CC(C)(C)N(CCCCCCCC/C=C\CCCCCCCC)C(C)(C)C1.
What is the InChIKey of 2,2,6,6-tetramethyl-4-[(Z)-octadec-9-enoxy]-1-[(Z)-octadec-9-enyl]piperidine?
The InChIKey is KAKJTOUKQIMWIQ-SXAUZNKPSA-N. The full InChI is InChI=1S/C45H87NO/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46-44(3,4)41-43(42-45(46,5)6)47-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,43H,7-20,25-42H2,1-6H3/b23-21-,24-22-.
What are the key properties of 2,2,6,6-tetramethyl-4-[(Z)-octadec-9-enoxy]-1-[(Z)-octadec-9-enyl]piperidine?
2,2,6,6-tetramethyl-4-[(Z)-octadec-9-enoxy]-1-[(Z)-octadec-9-enyl]piperidine has a molecular weight of 658.20 g/mol, XLogP of 15.10, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethyl-4-[(Z)-octadec-9-enoxy]-1-[(Z)-octadec-9-enyl]piperidine is sourced from PubChem (CID 70530285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).