[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] pentadecanoate

C44H74O6 — CID 138299333

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] pentadecanoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] pentadecanoate (PubChem CID 138299333) has the molecular formula C44H74O6 and a molecular weight of 699.07 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] pentadecanoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] pentadecanoate
• PubChem CID: 138299333
• Molecular Formula: C44H74O6
• Molecular Weight: 699.07 g/mol
• Exact Mass: 698.55
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] pentadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C=C/CCCC
• InChI: InChI=1S/C44H74O6/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-43(46)49-40-41(39-48-42(45)36-33-30-27-24-18-15-12-9-6-3)50-44(47)38-35-32-29-26-22-20-17-14-11-8-5-2/h9,12,14,17-18,20,22,24,30,33,41H,4-8,10-11,13,15-16,19,21,23,25-29,31-32,34-40H2,1-3H3/b12-9-,17-14-,22-20-,24-18-,33-30-
• InChIKey: XQXSQHFAQIWWLR-AQKUZJPYSA-N
• XLogP: 12.58
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.07
LogP ≤ 5	12.58
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-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] pentadecanoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] pentadecanoate (CID 138299333) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] pentadecanoate.

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

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

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

The InChIKey is XQXSQHFAQIWWLR-AQKUZJPYSA-N. The full InChI is InChI=1S/C44H74O6/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-43(46)49-40-41(39-48-42(45)36-33-30-27-24-18-15-12-9-6-3)50-44(47)38-35-32-29-26-22-20-17-14-11-8-5-2/h9,12,14,17-18,20,22,24,30,33,41H,4-8,10-11,13,15-16,19,21,23,25-29,31-32,34-40H2,1-3H3/b12-9-,17-14-,22-20-,24-18-,33-30-.

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

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] pentadecanoate has a molecular weight of 699.07 g/mol, XLogP of 12.58, 35 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-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] pentadecanoate is sourced from PubChem (CID 138299333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).