[3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] heptacosanoate

C50H88O5 — CID 138297227

About [3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] heptacosanoate

[3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] heptacosanoate (PubChem CID 138297227) has the molecular formula C50H88O5 and a molecular weight of 769.25 g/mol. Its IUPAC name is [3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] heptacosanoate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] heptacosanoate
• PubChem CID: 138297227
• Molecular Formula: C50H88O5
• Molecular Weight: 769.25 g/mol
• Exact Mass: 768.66
• IUPAC Name: [3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] heptacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H88O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-44-49(52)54-47-48(46-51)55-50(53)45-43-41-39-37-35-33-31-28-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,31,33,37,39,48,51H,3-5,7,9-11,13,15-17,19,21-30,32,34-36,38,40-47H2,1-2H3/b8-6-,14-12-,20-18-,33-31-,39-37-
• InChIKey: XKPCDWNDTFIOKU-RJEVDAELSA-N
• XLogP: 15.13
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 42
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.25
LogP ≤ 5	15.13
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-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] heptacosanoate?

The IUPAC name of [3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] heptacosanoate (CID 138297227) is [3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] heptacosanoate.

What is the SMILES notation for [3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] heptacosanoate?

The canonical SMILES for [3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] heptacosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] heptacosanoate?

The InChIKey is XKPCDWNDTFIOKU-RJEVDAELSA-N. The full InChI is InChI=1S/C50H88O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-44-49(52)54-47-48(46-51)55-50(53)45-43-41-39-37-35-33-31-28-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,31,33,37,39,48,51H,3-5,7,9-11,13,15-17,19,21-30,32,34-36,38,40-47H2,1-2H3/b8-6-,14-12-,20-18-,33-31-,39-37-.

What are the key properties of [3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] heptacosanoate?

[3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] heptacosanoate has a molecular weight of 769.25 g/mol, XLogP of 15.13, 42 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] heptacosanoate is sourced from PubChem (CID 138297227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).