4-[[2,2-bis[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine

C46H87NO2 — CID 139380695

IUPAC4-[[2,2-bis[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine
SMILESCCCCCCCC/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCCCCCCC)OCC(CC2CCN(C)CC2)O1
InChIInChI=1S/C46H87NO2/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/h18-21,44-45H,4-17,22-43H2,1-3H3/b20-18-,21-19-
InChIKeyLUCLNSLEJJDZHI-AUYXYSRISA-N
MW686.21 g/mol
LogP14.69
Rot. Bonds34

About 4-[[2,2-bis[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine

4-[[2,2-bis[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine (PubChem CID 139380695) has the molecular formula C46H87NO2 and a molecular weight of 686.21 g/mol. Its IUPAC name is 4-[[2,2-bis[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[[2,2-bis[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine
PubChem CID139380695
Molecular FormulaC46H87NO2
Molecular Weight686.21 g/mol
Exact Mass685.67
IUPAC Name4-[[2,2-bis[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine
SMILESCCCCCCCC/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCCCCCCC)OCC(CC2CCN(C)CC2)O1
InChIInChI=1S/C46H87NO2/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/h18-21,44-45H,4-17,22-43H2,1-3H3/b20-18-,21-19-
InChIKeyLUCLNSLEJJDZHI-AUYXYSRISA-N
XLogP14.69
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.21
LogP ≤ 514.69
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'}

Analyze 4-[[2,2-bis[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine
CID 58069861
1-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-4-methylpiperazine
CID 58473230
2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane
CID 134393906
6-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine
CID 75152464
1-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl]-2-methylaziridine
CID 58559621
2-[2-[(6Z,9Z)-octadeca-6,9-dienyl]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]-1,3-dioxolan-4-yl]ethanol
CID 70807768
2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol
CID 68524458
2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine
CID 168848863
4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane
CID 91555215
4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane
CID 76749811
2-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclopentan-1-amine
CID 130236031
2-[2,2-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 166138256

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-bis[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine?
The IUPAC name of 4-[[2,2-bis[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine (CID 139380695) is 4-[[2,2-bis[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine.
What is the SMILES notation for 4-[[2,2-bis[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine?
The canonical SMILES for 4-[[2,2-bis[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine is CCCCCCCC/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCCCCCCC)OCC(CC2CCN(C)CC2)O1.
What is the InChIKey of 4-[[2,2-bis[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine?
The InChIKey is LUCLNSLEJJDZHI-AUYXYSRISA-N. The full InChI is InChI=1S/C46H87NO2/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/h18-21,44-45H,4-17,22-43H2,1-3H3/b20-18-,21-19-.
What are the key properties of 4-[[2,2-bis[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine?
4-[[2,2-bis[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine has a molecular weight of 686.21 g/mol, XLogP of 14.69, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-bis[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidine is sourced from PubChem (CID 139380695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).