(3-heptadec-4-enoyloxy-2-octadeca-4,7-dienoyloxypropyl) octadeca-4,7-dienoate

C56H98O6 — CID 132993253

About (3-heptadec-4-enoyloxy-2-octadeca-4,7-dienoyloxypropyl) octadeca-4,7-dienoate

(3-heptadec-4-enoyloxy-2-octadeca-4,7-dienoyloxypropyl) octadeca-4,7-dienoate (PubChem CID 132993253) has the molecular formula C56H98O6 and a molecular weight of 867.39 g/mol. Its IUPAC name is (3-heptadec-4-enoyloxy-2-octadeca-4,7-dienoyloxypropyl) octadeca-4,7-dienoate.

Molecular Properties

• Compound Name: (3-heptadec-4-enoyloxy-2-octadeca-4,7-dienoyloxypropyl) octadeca-4,7-dienoate
• PubChem CID: 132993253
• Molecular Formula: C56H98O6
• Molecular Weight: 867.39 g/mol
• Exact Mass: 866.74
• IUPAC Name: (3-heptadec-4-enoyloxy-2-octadeca-4,7-dienoyloxypropyl) octadeca-4,7-dienoate
• SMILES: CCCCCCCCCCC=CCC=CCCC(=O)OCC(COC(=O)CCC=CCCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC
• InChI: InChI=1S/C56H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h31-32,34-35,39-44,53H,4-30,33,36-38,45-52H2,1-3H3
• InChIKey: QYLNHIFWNMHHOK-UHFFFAOYSA-N
• XLogP: 17.26
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.39
LogP ≤ 5	17.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-heptadec-4-enoyloxy-2-octadeca-4,7-dienoyloxypropyl) octadeca-4,7-dienoate?

The IUPAC name of (3-heptadec-4-enoyloxy-2-octadeca-4,7-dienoyloxypropyl) octadeca-4,7-dienoate (CID 132993253) is (3-heptadec-4-enoyloxy-2-octadeca-4,7-dienoyloxypropyl) octadeca-4,7-dienoate.

What is the SMILES notation for (3-heptadec-4-enoyloxy-2-octadeca-4,7-dienoyloxypropyl) octadeca-4,7-dienoate?

The canonical SMILES for (3-heptadec-4-enoyloxy-2-octadeca-4,7-dienoyloxypropyl) octadeca-4,7-dienoate is CCCCCCCCCCC=CCC=CCCC(=O)OCC(COC(=O)CCC=CCCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC.

What is the InChIKey of (3-heptadec-4-enoyloxy-2-octadeca-4,7-dienoyloxypropyl) octadeca-4,7-dienoate?

The InChIKey is QYLNHIFWNMHHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h31-32,34-35,39-44,53H,4-30,33,36-38,45-52H2,1-3H3.

What are the key properties of (3-heptadec-4-enoyloxy-2-octadeca-4,7-dienoyloxypropyl) octadeca-4,7-dienoate?

(3-heptadec-4-enoyloxy-2-octadeca-4,7-dienoyloxypropyl) octadeca-4,7-dienoate has a molecular weight of 867.39 g/mol, XLogP of 17.26, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-heptadec-4-enoyloxy-2-octadeca-4,7-dienoyloxypropyl) octadeca-4,7-dienoate is sourced from PubChem (CID 132993253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).