4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine

C46H83NO2 — CID 58069886

IUPAC4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CC2CCN(C)CC2)O1
InChIInChI=1S/C46H83NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-46(48-43-45(49-46)42-44-36-40-47(3)41-37-44)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,44-45H,4-11,16-17,22-43H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyZFWOYOHMOBZUQW-QYCRHRGJSA-N
MW682.17 g/mol
LogP14.24
Rot. Bonds32

About 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine

4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine (PubChem CID 58069886) has the molecular formula C46H83NO2 and a molecular weight of 682.17 g/mol. Its IUPAC name is 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine
PubChem CID58069886
Molecular FormulaC46H83NO2
Molecular Weight682.17 g/mol
Exact Mass681.64
IUPAC Name4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CC2CCN(C)CC2)O1
InChIInChI=1S/C46H83NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-46(48-43-45(49-46)42-44-36-40-47(3)41-37-44)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,44-45H,4-11,16-17,22-43H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyZFWOYOHMOBZUQW-QYCRHRGJSA-N
XLogP14.24
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.17
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine?
The IUPAC name of 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine (CID 58069886) is 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine.
What is the SMILES notation for 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine?
The canonical SMILES for 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CC2CCN(C)CC2)O1.
What is the InChIKey of 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine?
The InChIKey is ZFWOYOHMOBZUQW-QYCRHRGJSA-N. The full InChI is InChI=1S/C46H83NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-46(48-43-45(49-46)42-44-36-40-47(3)41-37-44)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,44-45H,4-11,16-17,22-43H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine?
4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine has a molecular weight of 682.17 g/mol, XLogP of 14.24, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine is sourced from PubChem (CID 58069886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).