[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-octadecanoyloxypropyl] pentacosanoate

C62H112O6 — CID 165236183

About [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-octadecanoyloxypropyl] pentacosanoate

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-octadecanoyloxypropyl] pentacosanoate (PubChem CID 165236183) has the molecular formula C62H112O6 and a molecular weight of 953.57 g/mol. Its IUPAC name is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-octadecanoyloxypropyl] pentacosanoate.

Molecular Properties

• Compound Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-octadecanoyloxypropyl] pentacosanoate
• PubChem CID: 165236183
• Molecular Formula: C62H112O6
• Molecular Weight: 953.57 g/mol
• Exact Mass: 952.85
• IUPAC Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-octadecanoyloxypropyl] pentacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H112O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-34-26-23-20-17-14-11-8-5-2/h9,12,18,21,36,39,45,48,59H,4-8,10-11,13-17,19-20,22-35,37-38,40-44,46-47,49-58H2,1-3H3/b12-9-,21-18-,39-36-,48-45-
• InChIKey: JMVGXOBMTSUVSJ-NRGVPBDYSA-N
• XLogP: 19.82
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.57
LogP ≤ 5	19.82
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-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-octadecanoyloxypropyl] pentacosanoate?

The IUPAC name of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-octadecanoyloxypropyl] pentacosanoate (CID 165236183) is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-octadecanoyloxypropyl] pentacosanoate.

What is the SMILES notation for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-octadecanoyloxypropyl] pentacosanoate?

The canonical SMILES for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-octadecanoyloxypropyl] pentacosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-octadecanoyloxypropyl] pentacosanoate?

The InChIKey is JMVGXOBMTSUVSJ-NRGVPBDYSA-N. The full InChI is InChI=1S/C62H112O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-34-26-23-20-17-14-11-8-5-2/h9,12,18,21,36,39,45,48,59H,4-8,10-11,13-17,19-20,22-35,37-38,40-44,46-47,49-58H2,1-3H3/b12-9-,21-18-,39-36-,48-45-.

What are the key properties of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-octadecanoyloxypropyl] pentacosanoate?

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-octadecanoyloxypropyl] pentacosanoate has a molecular weight of 953.57 g/mol, XLogP of 19.82, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-octadecanoyloxypropyl] pentacosanoate is sourced from PubChem (CID 165236183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).