4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine

C41H75NO2 — CID 53340617

IUPAC4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC1(OCCCCCCCC/C=C\C/C=C\CCCCC)CCNCC1
InChIInChI=1S/C41H75NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-43-41(35-37-42-38-36-41)44-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,42H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyWBQFFZTXYSVUBO-MAZCIEHSSA-N
MW614.06 g/mol
LogP12.73
Rot. Bonds32

About 4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine

4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine (PubChem CID 53340617) has the molecular formula C41H75NO2 and a molecular weight of 614.06 g/mol. Its IUPAC name is 4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine.

Molecular Properties

Compound Name4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine
PubChem CID53340617
Molecular FormulaC41H75NO2
Molecular Weight614.06 g/mol
Exact Mass613.58
IUPAC Name4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC1(OCCCCCCCC/C=C\C/C=C\CCCCC)CCNCC1
InChIInChI=1S/C41H75NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-43-41(35-37-42-38-36-41)44-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,42H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyWBQFFZTXYSVUBO-MAZCIEHSSA-N
XLogP12.73
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.06
LogP ≤ 512.73
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 4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine?
The IUPAC name of 4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine (CID 53340617) is 4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine.
What is the SMILES notation for 4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine?
The canonical SMILES for 4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine is CCCCC/C=C\C/C=C\CCCCCCCCOC1(OCCCCCCCC/C=C\C/C=C\CCCCC)CCNCC1.
What is the InChIKey of 4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine?
The InChIKey is WBQFFZTXYSVUBO-MAZCIEHSSA-N. The full InChI is InChI=1S/C41H75NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-43-41(35-37-42-38-36-41)44-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,42H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of 4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine?
4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine has a molecular weight of 614.06 g/mol, XLogP of 12.73, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine is sourced from PubChem (CID 53340617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).