[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-octadec-11-enoate

C47H80O6 — CID 138316557

About [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-octadec-11-enoate

[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-octadec-11-enoate (PubChem CID 138316557) has the molecular formula C47H80O6 and a molecular weight of 741.15 g/mol. Its IUPAC name is [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-octadec-11-enoate
• PubChem CID: 138316557
• Molecular Formula: C47H80O6
• Molecular Weight: 741.15 g/mol
• Exact Mass: 740.60
• IUPAC Name: [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-octadec-11-enoate
• SMILES: CC/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCC/C=C\C=C/CCCC
• InChI: InChI=1S/C47H80O6/c1-4-7-10-13-16-19-21-22-23-24-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-25-20-17-14-11-8-5-2/h9,12,14,17-21,25,27,44H,4-8,10-11,13,15-16,22-24,26,28-43H2,1-3H3/b12-9-,17-14-,21-19-,25-20-,27-18-
• InChIKey: ZSLNFIIXTMIPAY-PJXIDYFOSA-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 [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-octadec-11-enoate?

The IUPAC name of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-octadec-11-enoate (CID 138316557) is [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-octadec-11-enoate.

What is the SMILES notation for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-octadec-11-enoate?

The canonical SMILES for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-octadec-11-enoate is CC/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCC/C=C\C=C/CCCC.

What is the InChIKey of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-octadec-11-enoate?

The InChIKey is ZSLNFIIXTMIPAY-PJXIDYFOSA-N. The full InChI is InChI=1S/C47H80O6/c1-4-7-10-13-16-19-21-22-23-24-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-25-20-17-14-11-8-5-2/h9,12,14,17-21,25,27,44H,4-8,10-11,13,15-16,22-24,26,28-43H2,1-3H3/b12-9-,17-14-,21-19-,25-20-,27-18-.

What are the key properties of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-octadec-11-enoate?

[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-octadec-11-enoate 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 [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-octadec-11-enoate is sourced from PubChem (CID 138316557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).