[1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate

C36H64O10 — CID 138126301

About [1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate

[1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 138126301) has the molecular formula C36H64O10 and a molecular weight of 656.90 g/mol. Its IUPAC name is [1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 138126301
• Molecular Formula: C36H64O10
• Molecular Weight: 656.90 g/mol
• Exact Mass: 656.45
• IUPAC Name: [1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C36H64O10/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-32(39)45-29(27-43-31(38)24-22-8-6-4-2)28-44-36-35(42)34(41)33(40)30(26-37)46-36/h10-11,13-14,29-30,33-37,40-42H,3-9,12,15-28H2,1-2H3/b11-10-,14-13-
• InChIKey: BGTCQTFGKZTKDH-XVTLYKPTSA-N
• XLogP: 5.82
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.90
LogP ≤ 5	5.82
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-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate (CID 138126301) is [1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is BGTCQTFGKZTKDH-XVTLYKPTSA-N. The full InChI is InChI=1S/C36H64O10/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-32(39)45-29(27-43-31(38)24-22-8-6-4-2)28-44-36-35(42)34(41)33(40)30(26-37)46-36/h10-11,13-14,29-30,33-37,40-42H,3-9,12,15-28H2,1-2H3/b11-10-,14-13-.

What are the key properties of [1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

[1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 656.90 g/mol, XLogP of 5.82, 28 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 138126301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).