[1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-heptadecanoyloxypropan-2-yl] docosanoate

C64H120O6 — CID 138243700

About [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-heptadecanoyloxypropan-2-yl] docosanoate

[1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-heptadecanoyloxypropan-2-yl] docosanoate (PubChem CID 138243700) has the molecular formula C64H120O6 and a molecular weight of 985.66 g/mol. Its IUPAC name is [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-heptadecanoyloxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-heptadecanoyloxypropan-2-yl] docosanoate
• PubChem CID: 138243700
• Molecular Formula: C64H120O6
• Molecular Weight: 985.66 g/mol
• Exact Mass: 984.91
• IUPAC Name: [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-heptadecanoyloxypropan-2-yl] docosanoate
• SMILES: CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C64H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h16,19,22,25,61H,4-15,17-18,20-21,23-24,26-60H2,1-3H3/b19-16-,25-22-
• InChIKey: QHAVIELBVHLEDG-OCGDUTRDSA-N
• XLogP: 21.05
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.66
LogP ≤ 5	21.05
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-heptadecanoyloxypropan-2-yl] docosanoate?

The IUPAC name of [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-heptadecanoyloxypropan-2-yl] docosanoate (CID 138243700) is [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-heptadecanoyloxypropan-2-yl] docosanoate.

What is the SMILES notation for [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-heptadecanoyloxypropan-2-yl] docosanoate?

The canonical SMILES for [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-heptadecanoyloxypropan-2-yl] docosanoate is CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-heptadecanoyloxypropan-2-yl] docosanoate?

The InChIKey is QHAVIELBVHLEDG-OCGDUTRDSA-N. The full InChI is InChI=1S/C64H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h16,19,22,25,61H,4-15,17-18,20-21,23-24,26-60H2,1-3H3/b19-16-,25-22-.

What are the key properties of [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-heptadecanoyloxypropan-2-yl] docosanoate?

[1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-heptadecanoyloxypropan-2-yl] docosanoate has a molecular weight of 985.66 g/mol, XLogP of 21.05, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-heptadecanoyloxypropan-2-yl] docosanoate is sourced from PubChem (CID 138243700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).