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

C42H77NO2 — CID 53339367

IUPAC3-[bis[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]piperidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(OCCCCCCCC/C=C\C/C=C\CCCCC)C1CCCNC1
InChIInChI=1S/C42H77NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-44-42(41-36-35-37-43-40-41)45-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41-43H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyKSTBLVHHJKWPCE-MAZCIEHSSA-N
MW628.08 g/mol
LogP12.97
Rot. Bonds33

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

3-[bis[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]piperidine (PubChem CID 53339367) has the molecular formula C42H77NO2 and a molecular weight of 628.08 g/mol. Its IUPAC name is 3-[bis[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]piperidine.

Molecular Properties

Compound Name3-[bis[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]piperidine
PubChem CID53339367
Molecular FormulaC42H77NO2
Molecular Weight628.08 g/mol
Exact Mass627.60
IUPAC Name3-[bis[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]piperidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(OCCCCCCCC/C=C\C/C=C\CCCCC)C1CCCNC1
InChIInChI=1S/C42H77NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-44-42(41-36-35-37-43-40-41)45-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41-43H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyKSTBLVHHJKWPCE-MAZCIEHSSA-N
XLogP12.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.08
LogP ≤ 512.97
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-[bis[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]piperidine?
The IUPAC name of 3-[bis[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]piperidine (CID 53339367) is 3-[bis[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]piperidine.
What is the SMILES notation for 3-[bis[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]piperidine?
The canonical SMILES for 3-[bis[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]piperidine is CCCCC/C=C\C/C=C\CCCCCCCCOC(OCCCCCCCC/C=C\C/C=C\CCCCC)C1CCCNC1.
What is the InChIKey of 3-[bis[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]piperidine?
The InChIKey is KSTBLVHHJKWPCE-MAZCIEHSSA-N. The full InChI is InChI=1S/C42H77NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-44-42(41-36-35-37-43-40-41)45-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41-43H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of 3-[bis[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]piperidine?
3-[bis[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]piperidine has a molecular weight of 628.08 g/mol, XLogP of 12.97, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]piperidine is sourced from PubChem (CID 53339367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).