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

C48H86O5 — CID 138181007

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

[3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate (PubChem CID 138181007) has the molecular formula C48H86O5 and a molecular weight of 743.21 g/mol. Its IUPAC name is [3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate
• PubChem CID: 138181007
• Molecular Formula: C48H86O5
• Molecular Weight: 743.21 g/mol
• Exact Mass: 742.65
• IUPAC Name: [3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H86O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-47(50)52-45-46(44-49)53-48(51)43-41-39-37-35-33-31-28-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,28,33,35,46,49H,3-5,7,9-11,13,15-17,19-27,29-32,34,36-45H2,1-2H3/b8-6-,14-12-,28-18-,35-33-
• InChIKey: IUEJAZNEJYRNHV-WEPVGQMRSA-N
• XLogP: 14.57
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 41
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.21
LogP ≤ 5	14.57
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] heptacosanoate?

The IUPAC name of [3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate (CID 138181007) is [3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate.

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

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

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

The InChIKey is IUEJAZNEJYRNHV-WEPVGQMRSA-N. The full InChI is InChI=1S/C48H86O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-47(50)52-45-46(44-49)53-48(51)43-41-39-37-35-33-31-28-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,28,33,35,46,49H,3-5,7,9-11,13,15-17,19-27,29-32,34,36-45H2,1-2H3/b8-6-,14-12-,28-18-,35-33-.

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

[3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate has a molecular weight of 743.21 g/mol, XLogP of 14.57, 41 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] heptacosanoate is sourced from PubChem (CID 138181007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).