[1-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-3-hydroxypropan-2-yl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate

C77H140O5 — CID 164504561

About [1-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-3-hydroxypropan-2-yl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate

[1-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-3-hydroxypropan-2-yl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate (PubChem CID 164504561) has the molecular formula C77H140O5 and a molecular weight of 1145.96 g/mol. Its IUPAC name is [1-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-3-hydroxypropan-2-yl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate.

Molecular Properties

• Compound Name: [1-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-3-hydroxypropan-2-yl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate
• PubChem CID: 164504561
• Molecular Formula: C77H140O5
• Molecular Weight: 1145.96 g/mol
• Exact Mass: 1145.07
• IUPAC Name: [1-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-3-hydroxypropan-2-yl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C77H140O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-77(80)82-75(73-78)74-81-76(79)71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,75,78H,3-4,6,8-10,12,14-15,20-21,26-74H2,1-2H3/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-
• InChIKey: ZOGADBSWEHSRBK-WSXCIZDTSA-N
• XLogP: 25.44
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 68
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.96
LogP ≤ 5	25.44
H-Bond Donors ≤ 5	1
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 [1-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-3-hydroxypropan-2-yl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate?

The IUPAC name of [1-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-3-hydroxypropan-2-yl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate (CID 164504561) is [1-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-3-hydroxypropan-2-yl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate.

What is the SMILES notation for [1-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-3-hydroxypropan-2-yl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate?

The canonical SMILES for [1-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-3-hydroxypropan-2-yl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [1-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-3-hydroxypropan-2-yl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate?

The InChIKey is ZOGADBSWEHSRBK-WSXCIZDTSA-N. The full InChI is InChI=1S/C77H140O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-77(80)82-75(73-78)74-81-76(79)71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,75,78H,3-4,6,8-10,12,14-15,20-21,26-74H2,1-2H3/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-.

What are the key properties of [1-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-3-hydroxypropan-2-yl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate?

[1-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-3-hydroxypropan-2-yl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate has a molecular weight of 1145.96 g/mol, XLogP of 25.44, 68 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-3-hydroxypropan-2-yl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate is sourced from PubChem (CID 164504561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).