[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate

C47H80O6 — CID 138165357

About [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate

[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate (PubChem CID 138165357) has the molecular formula C47H80O6 and a molecular weight of 741.15 g/mol. Its IUPAC name is [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate.

Molecular Properties

• Compound Name: [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate
• PubChem CID: 138165357
• Molecular Formula: C47H80O6
• Molecular Weight: 741.15 g/mol
• Exact Mass: 740.60
• IUPAC Name: [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate
• SMILES: CCCC/C=C\C=C/CCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C47H80O6/c1-4-7-10-13-16-19-22-23-26-28-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-29-25-21-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-24-20-17-14-11-8-5-2/h14-15,17-18,21,23,25-26,31,34,44H,4-13,16,19-20,22,24,27-30,32-33,35-43H2,1-3H3/b17-14-,18-15-,25-21-,26-23-,34-31-
• InChIKey: GXTLXMNIVKZWDF-RJFPQIQKSA-N
• XLogP: 13.75
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.15
LogP ≤ 5	13.75
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-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate?

The IUPAC name of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate (CID 138165357) is [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate.

What is the SMILES notation for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate?

The canonical SMILES for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate is CCCC/C=C\C=C/CCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate?

The InChIKey is GXTLXMNIVKZWDF-RJFPQIQKSA-N. The full InChI is InChI=1S/C47H80O6/c1-4-7-10-13-16-19-22-23-26-28-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-29-25-21-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-24-20-17-14-11-8-5-2/h14-15,17-18,21,23,25-26,31,34,44H,4-13,16,19-20,22,24,27-30,32-33,35-43H2,1-3H3/b17-14-,18-15-,25-21-,26-23-,34-31-.

What are the key properties of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate?

[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate has a molecular weight of 741.15 g/mol, XLogP of 13.75, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate is sourced from PubChem (CID 138165357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).