[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate

C54H100O10 — CID 138284302

About [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate

[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate (PubChem CID 138284302) has the molecular formula C54H100O10 and a molecular weight of 909.38 g/mol. Its IUPAC name is [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate.

Molecular Properties

• Compound Name: [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
• PubChem CID: 138284302
• Molecular Formula: C54H100O10
• Molecular Weight: 909.38 g/mol
• Exact Mass: 908.73
• IUPAC Name: [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C54H100O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-49(56)61-45-47(46-62-54-53(60)52(59)51(58)48(44-55)64-54)63-50(57)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,47-48,51-55,58-60H,3-11,13,15-17,19,21-46H2,1-2H3/b14-12-,20-18-
• InChIKey: VWFKMSPLCAVPEI-MLWYYCKJSA-N
• XLogP: 12.84
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 46
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.38
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate?

The IUPAC name of [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate (CID 138284302) is [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate.

What is the SMILES notation for [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate?

The canonical SMILES for [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate?

The InChIKey is VWFKMSPLCAVPEI-MLWYYCKJSA-N. The full InChI is InChI=1S/C54H100O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-49(56)61-45-47(46-62-54-53(60)52(59)51(58)48(44-55)64-54)63-50(57)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,47-48,51-55,58-60H,3-11,13,15-17,19,21-46H2,1-2H3/b14-12-,20-18-.

What are the key properties of [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate?

[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate has a molecular weight of 909.38 g/mol, XLogP of 12.84, 46 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate is sourced from PubChem (CID 138284302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).