[3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-henicos-9-enoate

C52H88O6 — CID 138294414

About [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-henicos-9-enoate

[3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-henicos-9-enoate (PubChem CID 138294414) has the molecular formula C52H88O6 and a molecular weight of 809.27 g/mol. Its IUPAC name is [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-henicos-9-enoate.

Molecular Properties

• Compound Name: [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-henicos-9-enoate
• PubChem CID: 138294414
• Molecular Formula: C52H88O6
• Molecular Weight: 809.27 g/mol
• Exact Mass: 808.66
• IUPAC Name: [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-henicos-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCC/C=C\C=C/CCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C52H88O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-31-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-30-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-20-17-14-11-8-5-2/h9,12,14,17-18,20-21,26-27,29,34,37,49H,4-8,10-11,13,15-16,19,22-25,28,30-33,35-36,38-48H2,1-3H3/b12-9-,17-14-,21-18-,27-26-,29-20-,37-34-
• InChIKey: XBYXFCBDIXJPGS-DCVWXKLTSA-N
• XLogP: 15.47
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.27
LogP ≤ 5	15.47
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-henicos-9-enoate?

The IUPAC name of [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-henicos-9-enoate (CID 138294414) is [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-henicos-9-enoate.

What is the SMILES notation for [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-henicos-9-enoate?

The canonical SMILES for [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-henicos-9-enoate is CC/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCC/C=C\C=C/CCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCCCC.

What is the InChIKey of [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-henicos-9-enoate?

The InChIKey is XBYXFCBDIXJPGS-DCVWXKLTSA-N. The full InChI is InChI=1S/C52H88O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-31-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-30-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-20-17-14-11-8-5-2/h9,12,14,17-18,20-21,26-27,29,34,37,49H,4-8,10-11,13,15-16,19,22-25,28,30-33,35-36,38-48H2,1-3H3/b12-9-,17-14-,21-18-,27-26-,29-20-,37-34-.

What are the key properties of [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-henicos-9-enoate?

[3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-henicos-9-enoate has a molecular weight of 809.27 g/mol, XLogP of 15.47, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-henicos-9-enoate is sourced from PubChem (CID 138294414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).