[(E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxodocos-13-en-3-yl] (11Z,14Z)-icosa-11,14-dienoate

C60H113NO5 — CID 164509430

About [(E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxodocos-13-en-3-yl] (11Z,14Z)-icosa-11,14-dienoate

[(E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxodocos-13-en-3-yl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 164509430) has the molecular formula C60H113NO5 and a molecular weight of 928.57 g/mol. Its IUPAC name is [(E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxodocos-13-en-3-yl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxodocos-13-en-3-yl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 164509430
• Molecular Formula: C60H113NO5
• Molecular Weight: 928.57 g/mol
• Exact Mass: 927.86
• IUPAC Name: [(E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxodocos-13-en-3-yl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCC/C=C/CCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H113NO5/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-56(66-60(65)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2)54-59(64)61-57(55-62)58(63)52-49-46-43-40-37-33-24-21-18-15-12-9-6-3/h17,20,25-28,56-58,62-63H,4-16,18-19,21-24,29-55H2,1-3H3,(H,61,64)/b20-17-,27-25+,28-26-
• InChIKey: ZXTYCFMDLFYBDN-SQLFIPMDSA-N
• XLogP: 18.02
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 53
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.57
LogP ≤ 5	18.02
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 [(E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxodocos-13-en-3-yl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [(E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxodocos-13-en-3-yl] (11Z,14Z)-icosa-11,14-dienoate (CID 164509430) is [(E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxodocos-13-en-3-yl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [(E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxodocos-13-en-3-yl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [(E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxodocos-13-en-3-yl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCC/C=C/CCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxodocos-13-en-3-yl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is ZXTYCFMDLFYBDN-SQLFIPMDSA-N. The full InChI is InChI=1S/C60H113NO5/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-56(66-60(65)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2)54-59(64)61-57(55-62)58(63)52-49-46-43-40-37-33-24-21-18-15-12-9-6-3/h17,20,25-28,56-58,62-63H,4-16,18-19,21-24,29-55H2,1-3H3,(H,61,64)/b20-17-,27-25+,28-26-.

What are the key properties of [(E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxodocos-13-en-3-yl] (11Z,14Z)-icosa-11,14-dienoate?

[(E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxodocos-13-en-3-yl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 928.57 g/mol, XLogP of 18.02, 53 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxodocos-13-en-3-yl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 164509430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).