[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] docosanoate

C49H84O6 — CID 138120920

About [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] docosanoate

[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] docosanoate (PubChem CID 138120920) has the molecular formula C49H84O6 and a molecular weight of 769.21 g/mol. Its IUPAC name is [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] docosanoate
• PubChem CID: 138120920
• Molecular Formula: C49H84O6
• Molecular Weight: 769.21 g/mol
• Exact Mass: 768.63
• IUPAC Name: [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] docosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCC/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H84O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-27-28-31-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-30-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-17-14-11-8-5-2/h8-9,11-12,17-18,29-30,37,40,46H,4-7,10,13-16,19-28,31-36,38-39,41-45H2,1-3H3/b11-8-,12-9-,29-17-,30-18-,40-37-
• InChIKey: APZONXCHSYOIHZ-FVTAHADGSA-N
• XLogP: 14.53
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.21
LogP ≤ 5	14.53
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'}

Frequently Asked Questions

What is the IUPAC name of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] docosanoate?

The IUPAC name of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] docosanoate (CID 138120920) is [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] docosanoate.

What is the SMILES notation for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] docosanoate?

The canonical SMILES for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] docosanoate is CC/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCC/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] docosanoate?

The InChIKey is APZONXCHSYOIHZ-FVTAHADGSA-N. The full InChI is InChI=1S/C49H84O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-27-28-31-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-30-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-17-14-11-8-5-2/h8-9,11-12,17-18,29-30,37,40,46H,4-7,10,13-16,19-28,31-36,38-39,41-45H2,1-3H3/b11-8-,12-9-,29-17-,30-18-,40-37-.

What are the key properties of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] docosanoate?

[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] docosanoate has a molecular weight of 769.21 g/mol, XLogP of 14.53, 40 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-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] docosanoate is sourced from PubChem (CID 138120920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).