[3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]-2-oxopropyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate

C51H78O7 — CID 134450536

About [3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]-2-oxopropyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate

[3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]-2-oxopropyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate (PubChem CID 134450536) has the molecular formula C51H78O7 and a molecular weight of 803.18 g/mol. Its IUPAC name is [3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]-2-oxopropyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate.

Molecular Properties

• Compound Name: [3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]-2-oxopropyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate
• PubChem CID: 134450536
• Molecular Formula: C51H78O7
• Molecular Weight: 803.18 g/mol
• Exact Mass: 802.57
• IUPAC Name: [3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]-2-oxopropyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)OCC(=O)COC(=O)C(CC)OCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C51H78O7/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-55-48(7-3)50(53)57-45-47(52)46-58-51(54)49(8-4)56-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h9-12,15-18,21-24,27-30,33-36,48-49H,5-8,13-14,19-20,25-26,31-32,37-46H2,1-4H3/b11-9-,12-10-,17-15-,18-16-,23-21-,24-22-,29-27-,30-28-,35-33-,36-34-
• InChIKey: DYIHNFRNZLUXTM-VDNBULCGSA-N
• XLogP: 13.08
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.18
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]-2-oxopropyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate?

The IUPAC name of [3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]-2-oxopropyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate (CID 134450536) is [3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]-2-oxopropyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate.

What is the SMILES notation for [3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]-2-oxopropyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate?

The canonical SMILES for [3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]-2-oxopropyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)OCC(=O)COC(=O)C(CC)OCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]-2-oxopropyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate?

The InChIKey is DYIHNFRNZLUXTM-VDNBULCGSA-N. The full InChI is InChI=1S/C51H78O7/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-55-48(7-3)50(53)57-45-47(52)46-58-51(54)49(8-4)56-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h9-12,15-18,21-24,27-30,33-36,48-49H,5-8,13-14,19-20,25-26,31-32,37-46H2,1-4H3/b11-9-,12-10-,17-15-,18-16-,23-21-,24-22-,29-27-,30-28-,35-33-,36-34-.

What are the key properties of [3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]-2-oxopropyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate?

[3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]-2-oxopropyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate has a molecular weight of 803.18 g/mol, XLogP of 13.08, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]-2-oxopropyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate is sourced from PubChem (CID 134450536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).