2-[16-[methyl(octadec-9-enyl)amino]hexadecyl]icos-11-enoic acid

C55H107NO2 — CID 54376568

IUPAC2-[16-[methyl(octadec-9-enyl)amino]hexadecyl]icos-11-enoic acid
SMILESCCCCCCCCC=CCCCCCCCCC(CCCCCCCCCCCCCCCCN(C)CCCCCCCCC=CCCCCCCCC)C(=O)O
InChIInChI=1S/C55H107NO2/c1-4-6-8-10-12-14-16-18-20-22-26-30-34-38-42-46-50-54(55(57)58)51-47-43-39-35-31-27-23-25-29-33-37-41-45-49-53-56(3)52-48-44-40-36-32-28-24-21-19-17-15-13-11-9-7-5-2/h18-21,54H,4-17,22-53H2,1-3H3,(H,57,58)
InChIKeyUWXODXQPCUMNQF-UHFFFAOYSA-N
MW814.47 g/mol
LogP18.94
Rot. Bonds50

About 2-[16-[methyl(octadec-9-enyl)amino]hexadecyl]icos-11-enoic acid

2-[16-[methyl(octadec-9-enyl)amino]hexadecyl]icos-11-enoic acid (PubChem CID 54376568) has the molecular formula C55H107NO2 and a molecular weight of 814.47 g/mol. Its IUPAC name is 2-[16-[methyl(octadec-9-enyl)amino]hexadecyl]icos-11-enoic acid.

Molecular Properties

Compound Name2-[16-[methyl(octadec-9-enyl)amino]hexadecyl]icos-11-enoic acid
PubChem CID54376568
Molecular FormulaC55H107NO2
Molecular Weight814.47 g/mol
Exact Mass813.83
IUPAC Name2-[16-[methyl(octadec-9-enyl)amino]hexadecyl]icos-11-enoic acid
SMILESCCCCCCCCC=CCCCCCCCCC(CCCCCCCCCCCCCCCCN(C)CCCCCCCCC=CCCCCCCCC)C(=O)O
InChIInChI=1S/C55H107NO2/c1-4-6-8-10-12-14-16-18-20-22-26-30-34-38-42-46-50-54(55(57)58)51-47-43-39-35-31-27-23-25-29-33-37-41-45-49-53-56(3)52-48-44-40-36-32-28-24-21-19-17-15-13-11-9-7-5-2/h18-21,54H,4-17,22-53H2,1-3H3,(H,57,58)
InChIKeyUWXODXQPCUMNQF-UHFFFAOYSA-N
XLogP18.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds50
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.47
LogP ≤ 518.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[16-[methyl(octadec-9-enyl)amino]hexadecyl]icos-11-enoic acid?
The IUPAC name of 2-[16-[methyl(octadec-9-enyl)amino]hexadecyl]icos-11-enoic acid (CID 54376568) is 2-[16-[methyl(octadec-9-enyl)amino]hexadecyl]icos-11-enoic acid.
What is the SMILES notation for 2-[16-[methyl(octadec-9-enyl)amino]hexadecyl]icos-11-enoic acid?
The canonical SMILES for 2-[16-[methyl(octadec-9-enyl)amino]hexadecyl]icos-11-enoic acid is CCCCCCCCC=CCCCCCCCCC(CCCCCCCCCCCCCCCCN(C)CCCCCCCCC=CCCCCCCCC)C(=O)O.
What is the InChIKey of 2-[16-[methyl(octadec-9-enyl)amino]hexadecyl]icos-11-enoic acid?
The InChIKey is UWXODXQPCUMNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H107NO2/c1-4-6-8-10-12-14-16-18-20-22-26-30-34-38-42-46-50-54(55(57)58)51-47-43-39-35-31-27-23-25-29-33-37-41-45-49-53-56(3)52-48-44-40-36-32-28-24-21-19-17-15-13-11-9-7-5-2/h18-21,54H,4-17,22-53H2,1-3H3,(H,57,58).
What are the key properties of 2-[16-[methyl(octadec-9-enyl)amino]hexadecyl]icos-11-enoic acid?
2-[16-[methyl(octadec-9-enyl)amino]hexadecyl]icos-11-enoic acid has a molecular weight of 814.47 g/mol, XLogP of 18.94, 50 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[16-[methyl(octadec-9-enyl)amino]hexadecyl]icos-11-enoic acid is sourced from PubChem (CID 54376568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).