[19-(1,3-dihydroxydocosan-2-ylamino)-19-oxononadecyl] (13Z,16Z)-docosa-13,16-dienoate

C63H121NO5 — CID 138292339

About [19-(1,3-dihydroxydocosan-2-ylamino)-19-oxononadecyl] (13Z,16Z)-docosa-13,16-dienoate

[19-(1,3-dihydroxydocosan-2-ylamino)-19-oxononadecyl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 138292339) has the molecular formula C63H121NO5 and a molecular weight of 972.66 g/mol. Its IUPAC name is [19-(1,3-dihydroxydocosan-2-ylamino)-19-oxononadecyl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [19-(1,3-dihydroxydocosan-2-ylamino)-19-oxononadecyl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 138292339
• Molecular Formula: C63H121NO5
• Molecular Weight: 972.66 g/mol
• Exact Mass: 971.92
• IUPAC Name: [19-(1,3-dihydroxydocosan-2-ylamino)-19-oxononadecyl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H121NO5/c1-3-5-7-9-11-13-15-17-19-21-22-24-29-33-37-41-45-49-53-57-63(68)69-58-54-50-46-42-38-34-30-26-25-28-32-36-40-44-48-52-56-62(67)64-60(59-65)61(66)55-51-47-43-39-35-31-27-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,60-61,65-66H,3-10,12,14-16,18,20-59H2,1-2H3,(H,64,67)/b13-11-,19-17-
• InChIKey: WVRZQYIPQQGDFZ-OHNCOSGTSA-N
• XLogP: 19.41
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 58
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.66
LogP ≤ 5	19.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [19-(1,3-dihydroxydocosan-2-ylamino)-19-oxononadecyl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [19-(1,3-dihydroxydocosan-2-ylamino)-19-oxononadecyl] (13Z,16Z)-docosa-13,16-dienoate (CID 138292339) is [19-(1,3-dihydroxydocosan-2-ylamino)-19-oxononadecyl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [19-(1,3-dihydroxydocosan-2-ylamino)-19-oxononadecyl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [19-(1,3-dihydroxydocosan-2-ylamino)-19-oxononadecyl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [19-(1,3-dihydroxydocosan-2-ylamino)-19-oxononadecyl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is WVRZQYIPQQGDFZ-OHNCOSGTSA-N. The full InChI is InChI=1S/C63H121NO5/c1-3-5-7-9-11-13-15-17-19-21-22-24-29-33-37-41-45-49-53-57-63(68)69-58-54-50-46-42-38-34-30-26-25-28-32-36-40-44-48-52-56-62(67)64-60(59-65)61(66)55-51-47-43-39-35-31-27-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,60-61,65-66H,3-10,12,14-16,18,20-59H2,1-2H3,(H,64,67)/b13-11-,19-17-.

What are the key properties of [19-(1,3-dihydroxydocosan-2-ylamino)-19-oxononadecyl] (13Z,16Z)-docosa-13,16-dienoate?

[19-(1,3-dihydroxydocosan-2-ylamino)-19-oxononadecyl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 972.66 g/mol, XLogP of 19.41, 58 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [19-(1,3-dihydroxydocosan-2-ylamino)-19-oxononadecyl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 138292339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).