[1,1,2,3,3-pentadeuterio-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12Z)-octadeca-9,12-dienoate

C55H98O6 — CID 169438727

About [1,1,2,3,3-pentadeuterio-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12Z)-octadeca-9,12-dienoate

[1,1,2,3,3-pentadeuterio-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12Z)-octadeca-9,12-dienoate (PubChem CID 169438727) has the molecular formula C55H98O6 and a molecular weight of 860.41 g/mol. Its IUPAC name is [1,1,2,3,3-pentadeuterio-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1,1,2,3,3-pentadeuterio-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12Z)-octadeca-9,12-dienoate
• PubChem CID: 169438727
• Molecular Formula: C55H98O6
• Molecular Weight: 860.41 g/mol
• Exact Mass: 859.77
• IUPAC Name: [1,1,2,3,3-pentadeuterio-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12Z)-octadeca-9,12-dienoate
• SMILES: [2H]C([2H])(OC(=O)CCCCCCC/C=C/C/C=C\CCCCC)C([2H])(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,52H,4-15,18,21-24,29-51H2,1-3H3/b19-16-,20-17-,27-25+,28-26-/i50D2,51D2,52D
• InChIKey: LXAWUIOWWNQCQA-OXPPWCDKSA-N
• XLogP: 17.09
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.41
LogP ≤ 5	17.09
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 [1,1,2,3,3-pentadeuterio-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [1,1,2,3,3-pentadeuterio-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12Z)-octadeca-9,12-dienoate (CID 169438727) is [1,1,2,3,3-pentadeuterio-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [1,1,2,3,3-pentadeuterio-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [1,1,2,3,3-pentadeuterio-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12Z)-octadeca-9,12-dienoate is [2H]C([2H])(OC(=O)CCCCCCC/C=C/C/C=C\CCCCC)C([2H])(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [1,1,2,3,3-pentadeuterio-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12Z)-octadeca-9,12-dienoate?

The InChIKey is LXAWUIOWWNQCQA-OXPPWCDKSA-N. The full InChI is InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,52H,4-15,18,21-24,29-51H2,1-3H3/b19-16-,20-17-,27-25+,28-26-/i50D2,51D2,52D.

What are the key properties of [1,1,2,3,3-pentadeuterio-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12Z)-octadeca-9,12-dienoate?

[1,1,2,3,3-pentadeuterio-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12Z)-octadeca-9,12-dienoate has a molecular weight of 860.41 g/mol, XLogP of 17.09, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,2,3,3-pentadeuterio-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 169438727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).