[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-hexadecanoyloxypropyl] henicosanoate

C52H94O6 — CID 138293840

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-hexadecanoyloxypropyl] henicosanoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-hexadecanoyloxypropyl] henicosanoate (PubChem CID 138293840) has the molecular formula C52H94O6 and a molecular weight of 815.32 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-hexadecanoyloxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-hexadecanoyloxypropyl] henicosanoate
• PubChem CID: 138293840
• Molecular Formula: C52H94O6
• Molecular Weight: 815.32 g/mol
• Exact Mass: 814.71
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-hexadecanoyloxypropyl] henicosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H94O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-29-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-22-20-17-14-11-8-5-2/h9,12,18,32,38,41,49H,4-8,10-11,13-17,19-31,33-37,39-40,42-48H2,1-3H3/b12-9-,32-18-,41-38-
• InChIKey: XADKSMWQPFYFJE-FKKULBDGSA-N
• XLogP: 16.15
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.32
LogP ≤ 5	16.15
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-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-hexadecanoyloxypropyl] henicosanoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-hexadecanoyloxypropyl] henicosanoate (CID 138293840) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-hexadecanoyloxypropyl] henicosanoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-hexadecanoyloxypropyl] henicosanoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-hexadecanoyloxypropyl] henicosanoate is CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-hexadecanoyloxypropyl] henicosanoate?

The InChIKey is XADKSMWQPFYFJE-FKKULBDGSA-N. The full InChI is InChI=1S/C52H94O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-29-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-22-20-17-14-11-8-5-2/h9,12,18,32,38,41,49H,4-8,10-11,13-17,19-31,33-37,39-40,42-48H2,1-3H3/b12-9-,32-18-,41-38-.

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-hexadecanoyloxypropyl] henicosanoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-hexadecanoyloxypropyl] henicosanoate has a molecular weight of 815.32 g/mol, XLogP of 16.15, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-hexadecanoyloxypropyl] henicosanoate is sourced from PubChem (CID 138293840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).