[2-octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadeca-10,13-dienoate

C46H78O10 — CID 162852234

About [2-octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadeca-10,13-dienoate

[2-octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadeca-10,13-dienoate (PubChem CID 162852234) has the molecular formula C46H78O10 and a molecular weight of 791.12 g/mol. Its IUPAC name is [2-octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadeca-10,13-dienoate.

Molecular Properties

• Compound Name: [2-octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadeca-10,13-dienoate
• PubChem CID: 162852234
• Molecular Formula: C46H78O10
• Molecular Weight: 791.12 g/mol
• Exact Mass: 790.56
• IUPAC Name: [2-octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadeca-10,13-dienoate
• SMILES: CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC=CCC=CCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C46H78O10/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(48)53-37-39(38-54-46-45(52)44(51)43(50)40(36-47)56-46)55-42(49)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,39-40,43-47,50-52H,3-5,7,9-10,15-16,21-38H2,1-2H3
• InChIKey: MBRNFGUHUAIDLN-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.12
LogP ≤ 5	9.05
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-octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadeca-10,13-dienoate?

The IUPAC name of [2-octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadeca-10,13-dienoate (CID 162852234) is [2-octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadeca-10,13-dienoate.

What is the SMILES notation for [2-octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadeca-10,13-dienoate?

The canonical SMILES for [2-octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadeca-10,13-dienoate is CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC=CCC=CCCCCC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [2-octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadeca-10,13-dienoate?

The InChIKey is MBRNFGUHUAIDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78O10/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(48)53-37-39(38-54-46-45(52)44(51)43(50)40(36-47)56-46)55-42(49)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,39-40,43-47,50-52H,3-5,7,9-10,15-16,21-38H2,1-2H3.

What are the key properties of [2-octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadeca-10,13-dienoate?

[2-octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadeca-10,13-dienoate has a molecular weight of 791.12 g/mol, XLogP of 9.05, 35 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadeca-10,13-dienoate is sourced from PubChem (CID 162852234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).