3-[nonoxy(octadeca-9,12-dienoxy)methyl]piperidine

C33H63NO2 — CID 123844570

IUPAC3-[nonoxy(octadeca-9,12-dienoxy)methyl]piperidine
SMILESCCCCCC=CCC=CCCCCCCCCOC(OCCCCCCCCC)C1CCCNC1
InChIInChI=1S/C33H63NO2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-30-36-33(32-27-26-28-34-31-32)35-29-24-22-20-10-8-6-4-2/h11-12,14-15,32-34H,3-10,13,16-31H2,1-2H3
InChIKeyPZZAELFOHLPDOQ-UHFFFAOYSA-N
MW505.87 g/mol
LogP9.91
Rot. Bonds26

About 3-[nonoxy(octadeca-9,12-dienoxy)methyl]piperidine

3-[nonoxy(octadeca-9,12-dienoxy)methyl]piperidine (PubChem CID 123844570) has the molecular formula C33H63NO2 and a molecular weight of 505.87 g/mol. Its IUPAC name is 3-[nonoxy(octadeca-9,12-dienoxy)methyl]piperidine.

Molecular Properties

Compound Name3-[nonoxy(octadeca-9,12-dienoxy)methyl]piperidine
PubChem CID123844570
Molecular FormulaC33H63NO2
Molecular Weight505.87 g/mol
Exact Mass505.49
IUPAC Name3-[nonoxy(octadeca-9,12-dienoxy)methyl]piperidine
SMILESCCCCCC=CCC=CCCCCCCCCOC(OCCCCCCCCC)C1CCCNC1
InChIInChI=1S/C33H63NO2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-30-36-33(32-27-26-28-34-31-32)35-29-24-22-20-10-8-6-4-2/h11-12,14-15,32-34H,3-10,13,16-31H2,1-2H3
InChIKeyPZZAELFOHLPDOQ-UHFFFAOYSA-N
XLogP9.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.87
LogP ≤ 59.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[nonoxy(octadeca-9,12-dienoxy)methyl]piperidine?
The IUPAC name of 3-[nonoxy(octadeca-9,12-dienoxy)methyl]piperidine (CID 123844570) is 3-[nonoxy(octadeca-9,12-dienoxy)methyl]piperidine.
What is the SMILES notation for 3-[nonoxy(octadeca-9,12-dienoxy)methyl]piperidine?
The canonical SMILES for 3-[nonoxy(octadeca-9,12-dienoxy)methyl]piperidine is CCCCCC=CCC=CCCCCCCCCOC(OCCCCCCCCC)C1CCCNC1.
What is the InChIKey of 3-[nonoxy(octadeca-9,12-dienoxy)methyl]piperidine?
The InChIKey is PZZAELFOHLPDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63NO2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-30-36-33(32-27-26-28-34-31-32)35-29-24-22-20-10-8-6-4-2/h11-12,14-15,32-34H,3-10,13,16-31H2,1-2H3.
What are the key properties of 3-[nonoxy(octadeca-9,12-dienoxy)methyl]piperidine?
3-[nonoxy(octadeca-9,12-dienoxy)methyl]piperidine has a molecular weight of 505.87 g/mol, XLogP of 9.91, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[nonoxy(octadeca-9,12-dienoxy)methyl]piperidine is sourced from PubChem (CID 123844570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).