[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate

C48H76O6 — CID 138307097

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate (PubChem CID 138307097) has the molecular formula C48H76O6 and a molecular weight of 749.13 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate
• PubChem CID: 138307097
• Molecular Formula: C48H76O6
• Molecular Weight: 749.13 g/mol
• Exact Mass: 748.56
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C48H76O6/c1-4-7-10-13-16-19-21-23-25-26-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-18-15-12-9-6-3)54-48(51)42-39-36-33-30-27-24-22-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,23-25,27-28,33-34,36-37,45H,4-6,8,11,13-15,17,20-22,26,29-32,35,38-44H2,1-3H3/b10-7-,12-9-,19-16-,25-23-,27-24-,28-18-,36-33-,37-34-
• InChIKey: YPEBXPWRJHNTBK-OOAKDCMMSA-N
• XLogP: 13.47
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.13
LogP ≤ 5	13.47
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-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate (CID 138307097) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate?

The InChIKey is YPEBXPWRJHNTBK-OOAKDCMMSA-N. The full InChI is InChI=1S/C48H76O6/c1-4-7-10-13-16-19-21-23-25-26-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-18-15-12-9-6-3)54-48(51)42-39-36-33-30-27-24-22-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,23-25,27-28,33-34,36-37,45H,4-6,8,11,13-15,17,20-22,26,29-32,35,38-44H2,1-3H3/b10-7-,12-9-,19-16-,25-23-,27-24-,28-18-,36-33-,37-34-.

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate has a molecular weight of 749.13 g/mol, XLogP of 13.47, 36 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-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate is sourced from PubChem (CID 138307097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).