4-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine

C48H87NO2 — CID 76686377

IUPAC4-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CC2CCC(N(C)C)CC2)O1
InChIInChI=1S/C48H87NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-48(50-44-47(51-48)43-45-37-39-46(40-38-45)49(3)4)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,45-47H,5-12,17-18,23-44H2,1-4H3
InChIKeyOFHIYBAKBCHXPJ-UHFFFAOYSA-N
MW710.23 g/mol
LogP15.02
Rot. Bonds33

About 4-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine

4-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine (PubChem CID 76686377) has the molecular formula C48H87NO2 and a molecular weight of 710.23 g/mol. Its IUPAC name is 4-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine
PubChem CID76686377
Molecular FormulaC48H87NO2
Molecular Weight710.23 g/mol
Exact Mass709.67
IUPAC Name4-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CC2CCC(N(C)C)CC2)O1
InChIInChI=1S/C48H87NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-48(50-44-47(51-48)43-45-37-39-46(40-38-45)49(3)4)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,45-47H,5-12,17-18,23-44H2,1-4H3
InChIKeyOFHIYBAKBCHXPJ-UHFFFAOYSA-N
XLogP15.02
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.23
LogP ≤ 515.02
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(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine?
The IUPAC name of 4-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine (CID 76686377) is 4-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine.
What is the SMILES notation for 4-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine?
The canonical SMILES for 4-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CC2CCC(N(C)C)CC2)O1.
What is the InChIKey of 4-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine?
The InChIKey is OFHIYBAKBCHXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H87NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-48(50-44-47(51-48)43-45-37-39-46(40-38-45)49(3)4)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,45-47H,5-12,17-18,23-44H2,1-4H3.
What are the key properties of 4-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine?
4-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine has a molecular weight of 710.23 g/mol, XLogP of 15.02, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine is sourced from PubChem (CID 76686377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).