[3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] tricosanoate

C44H78O5 — CID 138231903

About [3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] tricosanoate

[3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] tricosanoate (PubChem CID 138231903) has the molecular formula C44H78O5 and a molecular weight of 687.10 g/mol. Its IUPAC name is [3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] tricosanoate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] tricosanoate
• PubChem CID: 138231903
• Molecular Formula: C44H78O5
• Molecular Weight: 687.10 g/mol
• Exact Mass: 686.58
• IUPAC Name: [3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] tricosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H78O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-43(46)48-41-42(40-45)49-44(47)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,24,29,31,42,45H,3-5,7,9-11,13,15-17,19-23,25-28,30,32-41H2,1-2H3/b8-6-,14-12-,24-18-,31-29-
• InChIKey: OWPNGWJYSDRPMR-FBYADZCCSA-N
• XLogP: 13.01
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 37
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.10
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] tricosanoate?

The IUPAC name of [3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] tricosanoate (CID 138231903) is [3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] tricosanoate.

What is the SMILES notation for [3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] tricosanoate?

The canonical SMILES for [3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] tricosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] tricosanoate?

The InChIKey is OWPNGWJYSDRPMR-FBYADZCCSA-N. The full InChI is InChI=1S/C44H78O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-43(46)48-41-42(40-45)49-44(47)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,24,29,31,42,45H,3-5,7,9-11,13,15-17,19-23,25-28,30,32-41H2,1-2H3/b8-6-,14-12-,24-18-,31-29-.

What are the key properties of [3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] tricosanoate?

[3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] tricosanoate has a molecular weight of 687.10 g/mol, XLogP of 13.01, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] tricosanoate is sourced from PubChem (CID 138231903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).