[2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate

C55H88O6 — CID 138255254

About [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate

[2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate (PubChem CID 138255254) has the molecular formula C55H88O6 and a molecular weight of 845.30 g/mol. Its IUPAC name is [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate.

Molecular Properties

• Compound Name: [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate
• PubChem CID: 138255254
• Molecular Formula: C55H88O6
• Molecular Weight: 845.30 g/mol
• Exact Mass: 844.66
• IUPAC Name: [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C55H88O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-23-20-17-14-11-8-5-2/h7,10,13,15-16,18-19,22,24-31,33-34,52H,4-6,8-9,11-12,14,17,20-21,23,32,35-51H2,1-3H3/b10-7-,16-13-,18-15-,22-19-,25-24-,27-26+,29-28-,33-31-,34-30-
• InChIKey: RQXSLMBBZVOADT-PGICEUNPSA-N
• XLogP: 15.97
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.30
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The IUPAC name of [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate (CID 138255254) is [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate.

What is the SMILES notation for [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The canonical SMILES for [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate is CC/C=C\C=C/C=C\C=C/C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The InChIKey is RQXSLMBBZVOADT-PGICEUNPSA-N. The full InChI is InChI=1S/C55H88O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-23-20-17-14-11-8-5-2/h7,10,13,15-16,18-19,22,24-31,33-34,52H,4-6,8-9,11-12,14,17,20-21,23,32,35-51H2,1-3H3/b10-7-,16-13-,18-15-,22-19-,25-24-,27-26+,29-28-,33-31-,34-30-.

What are the key properties of [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

[2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate has a molecular weight of 845.30 g/mol, XLogP of 15.97, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate is sourced from PubChem (CID 138255254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).