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

C47H78O6 — CID 138219573

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

[3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-hexadec-7-enoate (PubChem CID 138219573) has the molecular formula C47H78O6 and a molecular weight of 739.14 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)-hexadec-7-enoate.

Molecular Properties

• Compound Name: [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-hexadec-7-enoate
• PubChem CID: 138219573
• Molecular Formula: C47H78O6
• Molecular Weight: 739.14 g/mol
• Exact Mass: 738.58
• IUPAC Name: [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-hexadec-7-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCC/C=C\C=C/CCCC)COC(=O)CCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C47H78O6/c1-4-7-10-13-16-19-22-23-26-28-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-29-25-21-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-24-20-17-14-11-8-5-2/h9,12,14,17-18,20-21,23-24,26,29,32,44H,4-8,10-11,13,15-16,19,22,25,27-28,30-31,33-43H2,1-3H3/b12-9-,17-14-,21-18-,24-20-,26-23-,32-29-
• InChIKey: NKGFILQJFLPDDD-KRLCZBPTSA-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'}, {'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)-hexadec-7-enoate?

The IUPAC name of [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-hexadec-7-enoate (CID 138219573) is [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-hexadec-7-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)-hexadec-7-enoate?

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

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

The InChIKey is NKGFILQJFLPDDD-KRLCZBPTSA-N. The full InChI is InChI=1S/C47H78O6/c1-4-7-10-13-16-19-22-23-26-28-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-29-25-21-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-24-20-17-14-11-8-5-2/h9,12,14,17-18,20-21,23-24,26,29,32,44H,4-8,10-11,13,15-16,19,22,25,27-28,30-31,33-43H2,1-3H3/b12-9-,17-14-,21-18-,24-20-,26-23-,32-29-.

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)-hexadec-7-enoate?

[3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-hexadec-7-enoate 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-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-hexadec-7-enoate is sourced from PubChem (CID 138219573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).