[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate

C46H70O6 — CID 138311559

About [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate

[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate (PubChem CID 138311559) has the molecular formula C46H70O6 and a molecular weight of 719.06 g/mol. Its IUPAC name is [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate.

Molecular Properties

• Compound Name: [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate
• PubChem CID: 138311559
• Molecular Formula: C46H70O6
• Molecular Weight: 719.06 g/mol
• Exact Mass: 718.52
• IUPAC Name: [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate
• SMILES: CC/C=C\C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C46H70O6/c1-4-7-10-13-16-19-21-23-25-27-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-28-24-22-20-17-14-11-8-5-2/h7-13,16-21,23-26,28,43H,4-6,14-15,22,27,29-42H2,1-3H3/b10-7-,11-8-,12-9-,16-13-,20-17-,21-19-,25-23-,26-18-,28-24-
• InChIKey: ZDBKLFVUGRHHHR-VCHPMDDZSA-N
• XLogP: 12.46
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.06
LogP ≤ 5	12.46
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-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate?

The IUPAC name of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate (CID 138311559) is [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate.

What is the SMILES notation for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate?

The canonical SMILES for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate is CC/C=C\C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate?

The InChIKey is ZDBKLFVUGRHHHR-VCHPMDDZSA-N. The full InChI is InChI=1S/C46H70O6/c1-4-7-10-13-16-19-21-23-25-27-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-28-24-22-20-17-14-11-8-5-2/h7-13,16-21,23-26,28,43H,4-6,14-15,22,27,29-42H2,1-3H3/b10-7-,11-8-,12-9-,16-13-,20-17-,21-19-,25-23-,26-18-,28-24-.

What are the key properties of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate?

[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate has a molecular weight of 719.06 g/mol, XLogP of 12.46, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoate is sourced from PubChem (CID 138311559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).