4-[[(3R)-5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]methyl]piperidine

C46H83NO — CID 155439853

IUPAC4-[[(3R)-5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]methyl]piperidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)C[C@@H](CC2CCNCC2)CO1
InChIInChI=1S/C46H83NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-46(42-45(43-48-46)41-44-35-39-47-40-36-44)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,44-45,47H,3-10,15-16,21-43H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t45-/m1/s1
InChIKeyYZFKSGGBAODFOU-JVEFJGDOSA-N
MW666.18 g/mol
LogP14.56
Rot. Bonds32

About 4-[[(3R)-5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]methyl]piperidine

4-[[(3R)-5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]methyl]piperidine (PubChem CID 155439853) has the molecular formula C46H83NO and a molecular weight of 666.18 g/mol. Its IUPAC name is 4-[[(3R)-5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]methyl]piperidine.

Molecular Properties

Compound Name4-[[(3R)-5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]methyl]piperidine
PubChem CID155439853
Molecular FormulaC46H83NO
Molecular Weight666.18 g/mol
Exact Mass665.65
IUPAC Name4-[[(3R)-5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]methyl]piperidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)C[C@@H](CC2CCNCC2)CO1
InChIInChI=1S/C46H83NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-46(42-45(43-48-46)41-44-35-39-47-40-36-44)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,44-45,47H,3-10,15-16,21-43H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t45-/m1/s1
InChIKeyYZFKSGGBAODFOU-JVEFJGDOSA-N
XLogP14.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.18
LogP ≤ 514.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[(3R)-5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]methyl]piperidine with MolForge

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Related Compounds

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CID 170097284
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CID 171802038
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CID 173193982
CID 173193982

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]methyl]piperidine?
The IUPAC name of 4-[[(3R)-5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]methyl]piperidine (CID 155439853) is 4-[[(3R)-5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]methyl]piperidine.
What is the SMILES notation for 4-[[(3R)-5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]methyl]piperidine?
The canonical SMILES for 4-[[(3R)-5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]methyl]piperidine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)C[C@@H](CC2CCNCC2)CO1.
What is the InChIKey of 4-[[(3R)-5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]methyl]piperidine?
The InChIKey is YZFKSGGBAODFOU-JVEFJGDOSA-N. The full InChI is InChI=1S/C46H83NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-46(42-45(43-48-46)41-44-35-39-47-40-36-44)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,44-45,47H,3-10,15-16,21-43H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t45-/m1/s1.
What are the key properties of 4-[[(3R)-5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]methyl]piperidine?
4-[[(3R)-5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]methyl]piperidine has a molecular weight of 666.18 g/mol, XLogP of 14.56, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]methyl]piperidine is sourced from PubChem (CID 155439853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).