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

C45H83NO2 — CID 67475976

IUPAC4-[[2-[(Z)-heptadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCCCCCC)OCC(CC2CCN(C)CC2)O1
InChIInChI=1S/C45H83NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-45(47-42-44(48-45)41-43-35-39-46(3)40-36-43)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,17-20,43-44H,4-11,13,15-16,21-42H2,1-3H3/b14-12-,19-17-,20-18-
InChIKeyMFVJNRJZYRUTIP-RQOIEFAZSA-N
MW670.16 g/mol
LogP14.07
Rot. Bonds32

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

4-[[2-[(Z)-heptadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine (PubChem CID 67475976) has the molecular formula C45H83NO2 and a molecular weight of 670.16 g/mol. Its IUPAC name is 4-[[2-[(Z)-heptadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[[2-[(Z)-heptadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine
PubChem CID67475976
Molecular FormulaC45H83NO2
Molecular Weight670.16 g/mol
Exact Mass669.64
IUPAC Name4-[[2-[(Z)-heptadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCCCCCC)OCC(CC2CCN(C)CC2)O1
InChIInChI=1S/C45H83NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-45(47-42-44(48-45)41-43-35-39-46(3)40-36-43)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,17-20,43-44H,4-11,13,15-16,21-42H2,1-3H3/b14-12-,19-17-,20-18-
InChIKeyMFVJNRJZYRUTIP-RQOIEFAZSA-N
XLogP14.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.16
LogP ≤ 514.07
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-[(Z)-heptadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine?
The IUPAC name of 4-[[2-[(Z)-heptadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine (CID 67475976) is 4-[[2-[(Z)-heptadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine.
What is the SMILES notation for 4-[[2-[(Z)-heptadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine?
The canonical SMILES for 4-[[2-[(Z)-heptadec-9-enyl]-2-[(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\CCCCCCC)OCC(CC2CCN(C)CC2)O1.
What is the InChIKey of 4-[[2-[(Z)-heptadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine?
The InChIKey is MFVJNRJZYRUTIP-RQOIEFAZSA-N. The full InChI is InChI=1S/C45H83NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-45(47-42-44(48-45)41-43-35-39-46(3)40-36-43)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,17-20,43-44H,4-11,13,15-16,21-42H2,1-3H3/b14-12-,19-17-,20-18-.
What are the key properties of 4-[[2-[(Z)-heptadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine?
4-[[2-[(Z)-heptadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine has a molecular weight of 670.16 g/mol, XLogP of 14.07, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(Z)-heptadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine is sourced from PubChem (CID 67475976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).