5-decyl-19-(icos-19-enylamino)icosanoic acid

C50H99NO2 — CID 20565293

IUPAC5-decyl-19-(icos-19-enylamino)icosanoic acid
SMILESC=CCCCCCCCCCCCCCCCCCCNC(C)CCCCCCCCCCCCCC(CCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C50H99NO2/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-25-28-32-36-40-47-51-48(3)42-37-33-29-26-23-22-24-27-31-35-39-44-49(45-41-46-50(52)53)43-38-34-30-13-11-9-7-5-2/h4,48-49,51H,1,5-47H2,2-3H3,(H,52,53)
InChIKeyCTWPOXKLGGUCIV-UHFFFAOYSA-N
MW746.35 g/mol
LogP17.26
Rot. Bonds47

About 5-decyl-19-(icos-19-enylamino)icosanoic acid

5-decyl-19-(icos-19-enylamino)icosanoic acid (PubChem CID 20565293) has the molecular formula C50H99NO2 and a molecular weight of 746.35 g/mol. Its IUPAC name is 5-decyl-19-(icos-19-enylamino)icosanoic acid.

Molecular Properties

Compound Name5-decyl-19-(icos-19-enylamino)icosanoic acid
PubChem CID20565293
Molecular FormulaC50H99NO2
Molecular Weight746.35 g/mol
Exact Mass745.77
IUPAC Name5-decyl-19-(icos-19-enylamino)icosanoic acid
SMILESC=CCCCCCCCCCCCCCCCCCCNC(C)CCCCCCCCCCCCCC(CCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C50H99NO2/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-25-28-32-36-40-47-51-48(3)42-37-33-29-26-23-22-24-27-31-35-39-44-49(45-41-46-50(52)53)43-38-34-30-13-11-9-7-5-2/h4,48-49,51H,1,5-47H2,2-3H3,(H,52,53)
InChIKeyCTWPOXKLGGUCIV-UHFFFAOYSA-N
XLogP17.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds47
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.35
LogP ≤ 517.26
H-Bond Donors ≤ 52
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 5-decyl-19-(icos-19-enylamino)icosanoic acid?
The IUPAC name of 5-decyl-19-(icos-19-enylamino)icosanoic acid (CID 20565293) is 5-decyl-19-(icos-19-enylamino)icosanoic acid.
What is the SMILES notation for 5-decyl-19-(icos-19-enylamino)icosanoic acid?
The canonical SMILES for 5-decyl-19-(icos-19-enylamino)icosanoic acid is C=CCCCCCCCCCCCCCCCCCCNC(C)CCCCCCCCCCCCCC(CCCCCCCCCC)CCCC(=O)O.
What is the InChIKey of 5-decyl-19-(icos-19-enylamino)icosanoic acid?
The InChIKey is CTWPOXKLGGUCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H99NO2/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-25-28-32-36-40-47-51-48(3)42-37-33-29-26-23-22-24-27-31-35-39-44-49(45-41-46-50(52)53)43-38-34-30-13-11-9-7-5-2/h4,48-49,51H,1,5-47H2,2-3H3,(H,52,53).
What are the key properties of 5-decyl-19-(icos-19-enylamino)icosanoic acid?
5-decyl-19-(icos-19-enylamino)icosanoic acid has a molecular weight of 746.35 g/mol, XLogP of 17.26, 47 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-19-(icos-19-enylamino)icosanoic acid is sourced from PubChem (CID 20565293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).