1-methyl-4-[[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]piperidine

C46H85NO2 — CID 58069848

IUPAC1-methyl-4-[[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]piperidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCCCCCCC)OCC(CC2CCN(C)CC2)O1
InChIInChI=1S/C46H85NO2/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/h12,14,18-21,44-45H,4-11,13,15-17,22-43H2,1-3H3/b14-12-,20-18-,21-19-
InChIKeyLAJHJWGNNPJWHX-ATEMJZPOSA-N
MW684.19 g/mol
LogP14.46
Rot. Bonds33

About 1-methyl-4-[[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]piperidine

1-methyl-4-[[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]piperidine (PubChem CID 58069848) has the molecular formula C46H85NO2 and a molecular weight of 684.19 g/mol. Its IUPAC name is 1-methyl-4-[[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]piperidine.

Molecular Properties

Compound Name1-methyl-4-[[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]piperidine
PubChem CID58069848
Molecular FormulaC46H85NO2
Molecular Weight684.19 g/mol
Exact Mass683.66
IUPAC Name1-methyl-4-[[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]piperidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCCCCCCC)OCC(CC2CCN(C)CC2)O1
InChIInChI=1S/C46H85NO2/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/h12,14,18-21,44-45H,4-11,13,15-17,22-43H2,1-3H3/b14-12-,20-18-,21-19-
InChIKeyLAJHJWGNNPJWHX-ATEMJZPOSA-N
XLogP14.46
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.19
LogP ≤ 514.46
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 1-methyl-4-[[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]piperidine?
The IUPAC name of 1-methyl-4-[[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]piperidine (CID 58069848) is 1-methyl-4-[[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]piperidine.
What is the SMILES notation for 1-methyl-4-[[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]piperidine?
The canonical SMILES for 1-methyl-4-[[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]piperidine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCCCCCCC)OCC(CC2CCN(C)CC2)O1.
What is the InChIKey of 1-methyl-4-[[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]piperidine?
The InChIKey is LAJHJWGNNPJWHX-ATEMJZPOSA-N. The full InChI is InChI=1S/C46H85NO2/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/h12,14,18-21,44-45H,4-11,13,15-17,22-43H2,1-3H3/b14-12-,20-18-,21-19-.
What are the key properties of 1-methyl-4-[[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]piperidine?
1-methyl-4-[[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]piperidine has a molecular weight of 684.19 g/mol, XLogP of 14.46, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]piperidine is sourced from PubChem (CID 58069848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).