[3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

C50H88O6 — CID 138120012

About [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

[3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (PubChem CID 138120012) has the molecular formula C50H88O6 and a molecular weight of 785.25 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

Molecular Properties

• Compound Name: [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• PubChem CID: 138120012
• Molecular Formula: C50H88O6
• Molecular Weight: 785.25 g/mol
• Exact Mass: 784.66
• IUPAC Name: [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCC/C=C\CCCC
• InChI: InChI=1S/C50H88O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-29-32-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-18-15-12-9-6-3)56-50(53)44-41-38-35-31-20-17-14-11-8-5-2/h7,10,14,16-17,19,22-23,47H,4-6,8-9,11-13,15,18,20-21,24-46H2,1-3H3/b10-7-,17-14-,19-16-,23-22-
• InChIKey: ANFAEDFCIFVUPM-JMXJSDSQSA-N
• XLogP: 15.14
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.25
LogP ≤ 5	15.14
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-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The IUPAC name of [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (CID 138120012) is [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

What is the SMILES notation for [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The canonical SMILES for [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCC/C=C\CCCC.

What is the InChIKey of [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The InChIKey is ANFAEDFCIFVUPM-JMXJSDSQSA-N. The full InChI is InChI=1S/C50H88O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-29-32-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-18-15-12-9-6-3)56-50(53)44-41-38-35-31-20-17-14-11-8-5-2/h7,10,14,16-17,19,22-23,47H,4-6,8-9,11-13,15,18,20-21,24-46H2,1-3H3/b10-7-,17-14-,19-16-,23-22-.

What are the key properties of [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

[3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate has a molecular weight of 785.25 g/mol, XLogP of 15.14, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate is sourced from PubChem (CID 138120012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).