[1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate

C49H86O10 — CID 138160942

About [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate

[1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate (PubChem CID 138160942) has the molecular formula C49H86O10 and a molecular weight of 835.22 g/mol. Its IUPAC name is [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
• PubChem CID: 138160942
• Molecular Formula: C49H86O10
• Molecular Weight: 835.22 g/mol
• Exact Mass: 834.62
• IUPAC Name: [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C49H86O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-45(52)58-42(41-57-49-48(55)47(54)46(53)43(39-50)59-49)40-56-44(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h8,10,14-17,19-20,42-43,46-50,53-55H,3-7,9,11-13,18,21-41H2,1-2H3/b10-8-,16-14-,17-15-,20-19-
• InChIKey: GKCDNACAAKIGGY-ZOKJTHACSA-N
• XLogP: 10.45
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.22
LogP ≤ 5	10.45
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 [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The IUPAC name of [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate (CID 138160942) is [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate.

What is the SMILES notation for [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The canonical SMILES for [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The InChIKey is GKCDNACAAKIGGY-ZOKJTHACSA-N. The full InChI is InChI=1S/C49H86O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-45(52)58-42(41-57-49-48(55)47(54)46(53)43(39-50)59-49)40-56-44(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h8,10,14-17,19-20,42-43,46-50,53-55H,3-7,9,11-13,18,21-41H2,1-2H3/b10-8-,16-14-,17-15-,20-19-.

What are the key properties of [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

[1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate has a molecular weight of 835.22 g/mol, XLogP of 10.45, 39 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate is sourced from PubChem (CID 138160942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).