[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate

C46H76O6 — CID 138144084

About [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate

[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate (PubChem CID 138144084) has the molecular formula C46H76O6 and a molecular weight of 725.11 g/mol. Its IUPAC name is [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate
• PubChem CID: 138144084
• Molecular Formula: C46H76O6
• Molecular Weight: 725.11 g/mol
• Exact Mass: 724.56
• IUPAC Name: [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCC/C=C\C=C/CCCC
• 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/h7,10,14-19,21,24-25,27,43H,4-6,8-9,11-13,20,22-23,26,28-42H2,1-3H3/b10-7-,17-14-,18-15-,19-16-,24-21-,27-25-
• InChIKey: DJLZZMPSMDBSRF-FCCVYODWSA-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 [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate?

The IUPAC name of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate (CID 138144084) is [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate.

What is the SMILES notation for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate?

The canonical SMILES for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate is CC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCC/C=C\C=C/CCCC.

What is the InChIKey of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate?

The InChIKey is DJLZZMPSMDBSRF-FCCVYODWSA-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/h7,10,14-19,21,24-25,27,43H,4-6,8-9,11-13,20,22-23,26,28-42H2,1-3H3/b10-7-,17-14-,18-15-,19-16-,24-21-,27-25-.

What are the key properties of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate?

[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate 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 [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate is sourced from PubChem (CID 138144084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).