[2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-hexadec-7-enoate

C49H88O6 — CID 138264719

About [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-hexadec-7-enoate

[2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-hexadec-7-enoate (PubChem CID 138264719) has the molecular formula C49H88O6 and a molecular weight of 773.24 g/mol. Its IUPAC name is [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-hexadec-7-enoate.

Molecular Properties

• Compound Name: [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-hexadec-7-enoate
• PubChem CID: 138264719
• Molecular Formula: C49H88O6
• Molecular Weight: 773.24 g/mol
• Exact Mass: 772.66
• IUPAC Name: [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-hexadec-7-enoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\CCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C49H88O6/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-26-21-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h15,18,24-25,27-28,46H,4-14,16-17,19-23,26,29-45H2,1-3H3/b18-15-,27-24-,28-25-
• InChIKey: STSGYVDGAZNMGA-AWJQGWRASA-N
• XLogP: 14.98
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.24
LogP ≤ 5	14.98
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'}

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-hexadec-7-enoate?

The IUPAC name of [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-hexadec-7-enoate (CID 138264719) is [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-hexadec-7-enoate.

What is the SMILES notation for [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-hexadec-7-enoate?

The canonical SMILES for [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-hexadec-7-enoate is CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\CCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-hexadec-7-enoate?

The InChIKey is STSGYVDGAZNMGA-AWJQGWRASA-N. The full InChI is InChI=1S/C49H88O6/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-26-21-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h15,18,24-25,27-28,46H,4-14,16-17,19-23,26,29-45H2,1-3H3/b18-15-,27-24-,28-25-.

What are the key properties of [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-hexadec-7-enoate?

[2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-hexadec-7-enoate has a molecular weight of 773.24 g/mol, XLogP of 14.98, 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] (Z)-hexadec-7-enoate is sourced from PubChem (CID 138264719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).