[(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadec-7-en-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

C54H99NO5 — CID 164501150

About [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadec-7-en-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

[(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadec-7-en-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (PubChem CID 164501150) has the molecular formula C54H99NO5 and a molecular weight of 842.39 g/mol. Its IUPAC name is [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadec-7-en-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadec-7-en-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• PubChem CID: 164501150
• Molecular Formula: C54H99NO5
• Molecular Weight: 842.39 g/mol
• Exact Mass: 841.75
• IUPAC Name: [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadec-7-en-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(CCC/C=C\CCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H99NO5/c1-4-7-10-13-16-19-22-24-25-26-27-29-32-35-38-41-44-47-54(59)60-50(45-42-39-36-33-30-21-18-15-12-9-6-3)48-53(58)55-51(49-56)52(57)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h16,19,24-25,27,29,33,36,50-52,56-57H,4-15,17-18,20-23,26,28,30-32,34-35,37-49H2,1-3H3,(H,55,58)/b19-16-,25-24-,29-27-,36-33-
• InChIKey: ZHQHRNWVNDELGO-XRKLNXCSSA-N
• XLogP: 15.45
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 46
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.39
LogP ≤ 5	15.45
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 [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadec-7-en-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The IUPAC name of [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadec-7-en-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (CID 164501150) is [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadec-7-en-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

What is the SMILES notation for [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadec-7-en-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The canonical SMILES for [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadec-7-en-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(CCC/C=C\CCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadec-7-en-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The InChIKey is ZHQHRNWVNDELGO-XRKLNXCSSA-N. The full InChI is InChI=1S/C54H99NO5/c1-4-7-10-13-16-19-22-24-25-26-27-29-32-35-38-41-44-47-54(59)60-50(45-42-39-36-33-30-21-18-15-12-9-6-3)48-53(58)55-51(49-56)52(57)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h16,19,24-25,27,29,33,36,50-52,56-57H,4-15,17-18,20-23,26,28,30-32,34-35,37-49H2,1-3H3,(H,55,58)/b19-16-,25-24-,29-27-,36-33-.

What are the key properties of [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadec-7-en-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

[(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadec-7-en-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate has a molecular weight of 842.39 g/mol, XLogP of 15.45, 46 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadec-7-en-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is sourced from PubChem (CID 164501150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).