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

C46H76O6 — CID 138294223

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

[3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-pentadec-9-enoate (PubChem CID 138294223) has the molecular formula C46H76O6 and a molecular weight of 725.11 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)-pentadec-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)-pentadec-9-enoate
• PubChem CID: 138294223
• Molecular Formula: C46H76O6
• Molecular Weight: 725.11 g/mol
• Exact Mass: 724.56
• IUPAC Name: [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-pentadec-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\CCCCC
• InChI: InChI=1S/C46H76O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-45(48)51-42-43(52-46(49)40-37-34-31-28-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,14,16-21,23,28,31,43H,4-8,10-11,13,15,22,24-27,29-30,32-42H2,1-3H3/b12-9-,17-14-,19-16-,21-18-,23-20-,31-28-
• InChIKey: XBLDCOKXNORENY-UBXSYJRISA-N
• XLogP: 13.13
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.11
LogP ≤ 5	13.13
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)-pentadec-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)-pentadec-9-enoate (CID 138294223) is [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-pentadec-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)-pentadec-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)-pentadec-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\CCCCC.

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

The InChIKey is XBLDCOKXNORENY-UBXSYJRISA-N. The full InChI is InChI=1S/C46H76O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-45(48)51-42-43(52-46(49)40-37-34-31-28-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,14,16-21,23,28,31,43H,4-8,10-11,13,15,22,24-27,29-30,32-42H2,1-3H3/b12-9-,17-14-,19-16-,21-18-,23-20-,31-28-.

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)-pentadec-9-enoate?

[3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-pentadec-9-enoate has a molecular weight of 725.11 g/mol, XLogP of 13.13, 36 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)-pentadec-9-enoate is sourced from PubChem (CID 138294223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).