[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] docosanoate

C52H96O6 — CID 138160036

About [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] docosanoate

[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] docosanoate (PubChem CID 138160036) has the molecular formula C52H96O6 and a molecular weight of 817.33 g/mol. Its IUPAC name is [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] docosanoate.

Molecular Properties

• Compound Name: [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] docosanoate
• PubChem CID: 138160036
• Molecular Formula: C52H96O6
• Molecular Weight: 817.33 g/mol
• Exact Mass: 816.72
• IUPAC Name: [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] docosanoate
• SMILES: CCCC/C=C\C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H96O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-31-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-30-20-17-14-11-8-5-2/h14,17,20,30,49H,4-13,15-16,18-19,21-29,31-48H2,1-3H3/b17-14-,30-20-
• InChIKey: GHAUKOICQZIKNM-GXNNDNHWSA-N
• XLogP: 16.37
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.33
LogP ≤ 5	16.37
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] docosanoate?

The IUPAC name of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] docosanoate (CID 138160036) is [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] docosanoate.

What is the SMILES notation for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] docosanoate?

The canonical SMILES for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] docosanoate is CCCC/C=C\C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] docosanoate?

The InChIKey is GHAUKOICQZIKNM-GXNNDNHWSA-N. The full InChI is InChI=1S/C52H96O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-31-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-30-20-17-14-11-8-5-2/h14,17,20,30,49H,4-13,15-16,18-19,21-29,31-48H2,1-3H3/b17-14-,30-20-.

What are the key properties of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] docosanoate?

[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] docosanoate has a molecular weight of 817.33 g/mol, XLogP of 16.37, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] docosanoate is sourced from PubChem (CID 138160036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).