[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate

C46H72O6 — CID 138123703

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate (PubChem CID 138123703) has the molecular formula C46H72O6 and a molecular weight of 721.08 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate
• PubChem CID: 138123703
• Molecular Formula: C46H72O6
• Molecular Weight: 721.08 g/mol
• Exact Mass: 720.53
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C46H72O6/c1-4-7-10-13-16-19-21-23-25-27-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-28-24-22-20-17-14-11-8-5-2/h8-9,11-12,17-18,20,23-26,28,30,32-33,35,43H,4-7,10,13-16,19,21-22,27,29,31,34,36-42H2,1-3H3/b11-8-,12-9-,20-17-,25-23-,26-18-,28-24-,33-30-,35-32-
• InChIKey: AYRPNFRFVMJQME-AAGHMVPUSA-N
• XLogP: 12.69
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.08
LogP ≤ 5	12.69
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 [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate (CID 138123703) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate is CC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate?

The InChIKey is AYRPNFRFVMJQME-AAGHMVPUSA-N. The full InChI is InChI=1S/C46H72O6/c1-4-7-10-13-16-19-21-23-25-27-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-28-24-22-20-17-14-11-8-5-2/h8-9,11-12,17-18,20,23-26,28,30,32-33,35,43H,4-7,10,13-16,19,21-22,27,29,31,34,36-42H2,1-3H3/b11-8-,12-9-,20-17-,25-23-,26-18-,28-24-,33-30-,35-32-.

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate has a molecular weight of 721.08 g/mol, XLogP of 12.69, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (4Z,7Z)-hexadeca-4,7-dienoate is sourced from PubChem (CID 138123703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).