[1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate

C38H68O10 — CID 138265517

About [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate

[1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate (PubChem CID 138265517) has the molecular formula C38H68O10 and a molecular weight of 684.95 g/mol. Its IUPAC name is [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate
• PubChem CID: 138265517
• Molecular Formula: C38H68O10
• Molecular Weight: 684.95 g/mol
• Exact Mass: 684.48
• IUPAC Name: [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C38H68O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-14-12-10-8-6-4-2/h7,9,13,15,31-32,35-39,42-44H,3-6,8,10-12,14,16-30H2,1-2H3/b9-7-,15-13-
• InChIKey: SWCKVJNXFXSGPN-IRSNKLEKSA-N
• XLogP: 6.60
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.95
LogP ≤ 5	6.60
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-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate?

The IUPAC name of [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate (CID 138265517) is [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate.

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

The canonical SMILES for [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O.

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

The InChIKey is SWCKVJNXFXSGPN-IRSNKLEKSA-N. The full InChI is InChI=1S/C38H68O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-14-12-10-8-6-4-2/h7,9,13,15,31-32,35-39,42-44H,3-6,8,10-12,14,16-30H2,1-2H3/b9-7-,15-13-.

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

[1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate has a molecular weight of 684.95 g/mol, XLogP of 6.60, 30 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate is sourced from PubChem (CID 138265517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).