[2-dec-9-enoyloxy-3-[(Z)-dodec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C43H74O6 — CID 118408513

About [2-dec-9-enoyloxy-3-[(Z)-dodec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-dec-9-enoyloxy-3-[(Z)-dodec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 118408513) has the molecular formula C43H74O6 and a molecular weight of 687.06 g/mol. Its IUPAC name is [2-dec-9-enoyloxy-3-[(Z)-dodec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [2-dec-9-enoyloxy-3-[(Z)-dodec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 118408513
• Molecular Formula: C43H74O6
• Molecular Weight: 687.06 g/mol
• Exact Mass: 686.55
• IUPAC Name: [2-dec-9-enoyloxy-3-[(Z)-dodec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: C=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C43H74O6/c1-4-7-10-13-16-18-19-20-21-22-23-25-28-30-33-36-42(45)48-39-40(49-43(46)37-34-31-26-15-12-9-6-3)38-47-41(44)35-32-29-27-24-17-14-11-8-5-2/h6,8,11,16,18,20-21,40H,3-5,7,9-10,12-15,17,19,22-39H2,1-2H3/b11-8-,18-16-,21-20-
• InChIKey: VOUJEKXDXBFQQD-SWZAAWDNSA-N
• XLogP: 12.41
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.06
LogP ≤ 5	12.41
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 [2-dec-9-enoyloxy-3-[(Z)-dodec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [2-dec-9-enoyloxy-3-[(Z)-dodec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 118408513) is [2-dec-9-enoyloxy-3-[(Z)-dodec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [2-dec-9-enoyloxy-3-[(Z)-dodec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [2-dec-9-enoyloxy-3-[(Z)-dodec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is C=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-dec-9-enoyloxy-3-[(Z)-dodec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is VOUJEKXDXBFQQD-SWZAAWDNSA-N. The full InChI is InChI=1S/C43H74O6/c1-4-7-10-13-16-18-19-20-21-22-23-25-28-30-33-36-42(45)48-39-40(49-43(46)37-34-31-26-15-12-9-6-3)38-47-41(44)35-32-29-27-24-17-14-11-8-5-2/h6,8,11,16,18,20-21,40H,3-5,7,9-10,12-15,17,19,22-39H2,1-2H3/b11-8-,18-16-,21-20-.

What are the key properties of [2-dec-9-enoyloxy-3-[(Z)-dodec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

[2-dec-9-enoyloxy-3-[(Z)-dodec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 687.06 g/mol, XLogP of 12.41, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-dec-9-enoyloxy-3-[(Z)-dodec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 118408513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).