[15-(1,3-dihydroxyoctadecan-2-ylamino)-15-oxopentadecyl] (11Z,14Z)-icosa-11,14-dienoate

C53H101NO5 — CID 138244012

About [15-(1,3-dihydroxyoctadecan-2-ylamino)-15-oxopentadecyl] (11Z,14Z)-icosa-11,14-dienoate

[15-(1,3-dihydroxyoctadecan-2-ylamino)-15-oxopentadecyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 138244012) has the molecular formula C53H101NO5 and a molecular weight of 832.39 g/mol. Its IUPAC name is [15-(1,3-dihydroxyoctadecan-2-ylamino)-15-oxopentadecyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [15-(1,3-dihydroxyoctadecan-2-ylamino)-15-oxopentadecyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 138244012
• Molecular Formula: C53H101NO5
• Molecular Weight: 832.39 g/mol
• Exact Mass: 831.77
• IUPAC Name: [15-(1,3-dihydroxyoctadecan-2-ylamino)-15-oxopentadecyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H101NO5/c1-3-5-7-9-11-13-15-17-18-19-20-22-27-31-35-39-43-47-53(58)59-48-44-40-36-32-28-24-23-26-30-34-38-42-46-52(57)54-50(49-55)51(56)45-41-37-33-29-25-21-16-14-12-10-8-6-4-2/h11,13,17-18,50-51,55-56H,3-10,12,14-16,19-49H2,1-2H3,(H,54,57)/b13-11-,18-17-
• InChIKey: QHZRWZKCOPDBFE-BCTRXSSUSA-N
• XLogP: 15.51
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 48
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.39
LogP ≤ 5	15.51
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 [15-(1,3-dihydroxyoctadecan-2-ylamino)-15-oxopentadecyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [15-(1,3-dihydroxyoctadecan-2-ylamino)-15-oxopentadecyl] (11Z,14Z)-icosa-11,14-dienoate (CID 138244012) is [15-(1,3-dihydroxyoctadecan-2-ylamino)-15-oxopentadecyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [15-(1,3-dihydroxyoctadecan-2-ylamino)-15-oxopentadecyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [15-(1,3-dihydroxyoctadecan-2-ylamino)-15-oxopentadecyl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC.

What is the InChIKey of [15-(1,3-dihydroxyoctadecan-2-ylamino)-15-oxopentadecyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is QHZRWZKCOPDBFE-BCTRXSSUSA-N. The full InChI is InChI=1S/C53H101NO5/c1-3-5-7-9-11-13-15-17-18-19-20-22-27-31-35-39-43-47-53(58)59-48-44-40-36-32-28-24-23-26-30-34-38-42-46-52(57)54-50(49-55)51(56)45-41-37-33-29-25-21-16-14-12-10-8-6-4-2/h11,13,17-18,50-51,55-56H,3-10,12,14-16,19-49H2,1-2H3,(H,54,57)/b13-11-,18-17-.

What are the key properties of [15-(1,3-dihydroxyoctadecan-2-ylamino)-15-oxopentadecyl] (11Z,14Z)-icosa-11,14-dienoate?

[15-(1,3-dihydroxyoctadecan-2-ylamino)-15-oxopentadecyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 832.39 g/mol, XLogP of 15.51, 48 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [15-(1,3-dihydroxyoctadecan-2-ylamino)-15-oxopentadecyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 138244012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).