[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate

C47H78O6 — CID 138142917

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate (PubChem CID 138142917) has the molecular formula C47H78O6 and a molecular weight of 739.14 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate
• PubChem CID: 138142917
• Molecular Formula: C47H78O6
• Molecular Weight: 739.14 g/mol
• Exact Mass: 738.58
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCCC
• InChI: InChI=1S/C47H78O6/c1-4-7-10-13-16-19-21-23-24-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-25-22-20-17-14-11-8-5-2/h7,9-10,12,16-20,27,33,36,44H,4-6,8,11,13-15,21-26,28-32,34-35,37-43H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,27-18-,36-33-
• InChIKey: DFYOALPWIZYTOW-FYIDIWEKSA-N
• XLogP: 13.52
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.14
LogP ≤ 5	13.52
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-[(Z)-pentadec-9-enoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate (CID 138142917) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate is CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate?

The InChIKey is DFYOALPWIZYTOW-FYIDIWEKSA-N. The full InChI is InChI=1S/C47H78O6/c1-4-7-10-13-16-19-21-23-24-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-25-22-20-17-14-11-8-5-2/h7,9-10,12,16-20,27,33,36,44H,4-6,8,11,13-15,21-26,28-32,34-35,37-43H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,27-18-,36-33-.

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate has a molecular weight of 739.14 g/mol, XLogP of 13.52, 37 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-[(Z)-pentadec-9-enoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate is sourced from PubChem (CID 138142917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).