(9Z,12Z)-21-[3-[(9Z,12Z)-20-carboxyicosa-9,12-dienoxy]-5-[3-(dimethylamino)propanoyloxymethyl]phenoxy]henicosa-9,12-dienoic acid

C54H89NO8 — CID 154406272

About (9Z,12Z)-21-[3-[(9Z,12Z)-20-carboxyicosa-9,12-dienoxy]-5-[3-(dimethylamino)propanoyloxymethyl]phenoxy]henicosa-9,12-dienoic acid

(9Z,12Z)-21-[3-[(9Z,12Z)-20-carboxyicosa-9,12-dienoxy]-5-[3-(dimethylamino)propanoyloxymethyl]phenoxy]henicosa-9,12-dienoic acid (PubChem CID 154406272) has the molecular formula C54H89NO8 and a molecular weight of 880.30 g/mol. Its IUPAC name is (9Z,12Z)-21-[3-[(9Z,12Z)-20-carboxyicosa-9,12-dienoxy]-5-[3-(dimethylamino)propanoyloxymethyl]phenoxy]henicosa-9,12-dienoic acid.

Molecular Properties

• Compound Name: (9Z,12Z)-21-[3-[(9Z,12Z)-20-carboxyicosa-9,12-dienoxy]-5-[3-(dimethylamino)propanoyloxymethyl]phenoxy]henicosa-9,12-dienoic acid
• PubChem CID: 154406272
• Molecular Formula: C54H89NO8
• Molecular Weight: 880.30 g/mol
• Exact Mass: 879.66
• IUPAC Name: (9Z,12Z)-21-[3-[(9Z,12Z)-20-carboxyicosa-9,12-dienoxy]-5-[3-(dimethylamino)propanoyloxymethyl]phenoxy]henicosa-9,12-dienoic acid
• SMILES: CN(C)CCC(=O)OCc1cc(OCCCCCCCC/C=C\C/C=C\CCCCCCCC(=O)O)cc(OCCCCCCCC/C=C\C/C=C\CCCCCCCC(=O)O)c1
• InChI: InChI=1S/C54H89NO8/c1-55(2)42-41-54(60)63-48-49-45-50(61-43-37-33-29-25-21-17-13-9-5-3-7-11-15-19-23-27-31-35-39-52(56)57)47-51(46-49)62-44-38-34-30-26-22-18-14-10-6-4-8-12-16-20-24-28-32-36-40-53(58)59/h5-12,45-47H,3-4,13-44,48H2,1-2H3,(H,56,57)(H,58,59)/b9-5-,10-6-,11-7-,12-8-
• InChIKey: MAUPZWVJGLSAAZ-XIMJPLDWSA-N
• XLogP: 14.54
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.30
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	2
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 (9Z,12Z)-21-[3-[(9Z,12Z)-20-carboxyicosa-9,12-dienoxy]-5-[3-(dimethylamino)propanoyloxymethyl]phenoxy]henicosa-9,12-dienoic acid?

The IUPAC name of (9Z,12Z)-21-[3-[(9Z,12Z)-20-carboxyicosa-9,12-dienoxy]-5-[3-(dimethylamino)propanoyloxymethyl]phenoxy]henicosa-9,12-dienoic acid (CID 154406272) is (9Z,12Z)-21-[3-[(9Z,12Z)-20-carboxyicosa-9,12-dienoxy]-5-[3-(dimethylamino)propanoyloxymethyl]phenoxy]henicosa-9,12-dienoic acid.

What is the SMILES notation for (9Z,12Z)-21-[3-[(9Z,12Z)-20-carboxyicosa-9,12-dienoxy]-5-[3-(dimethylamino)propanoyloxymethyl]phenoxy]henicosa-9,12-dienoic acid?

The canonical SMILES for (9Z,12Z)-21-[3-[(9Z,12Z)-20-carboxyicosa-9,12-dienoxy]-5-[3-(dimethylamino)propanoyloxymethyl]phenoxy]henicosa-9,12-dienoic acid is CN(C)CCC(=O)OCc1cc(OCCCCCCCC/C=C\C/C=C\CCCCCCCC(=O)O)cc(OCCCCCCCC/C=C\C/C=C\CCCCCCCC(=O)O)c1.

What is the InChIKey of (9Z,12Z)-21-[3-[(9Z,12Z)-20-carboxyicosa-9,12-dienoxy]-5-[3-(dimethylamino)propanoyloxymethyl]phenoxy]henicosa-9,12-dienoic acid?

The InChIKey is MAUPZWVJGLSAAZ-XIMJPLDWSA-N. The full InChI is InChI=1S/C54H89NO8/c1-55(2)42-41-54(60)63-48-49-45-50(61-43-37-33-29-25-21-17-13-9-5-3-7-11-15-19-23-27-31-35-39-52(56)57)47-51(46-49)62-44-38-34-30-26-22-18-14-10-6-4-8-12-16-20-24-28-32-36-40-53(58)59/h5-12,45-47H,3-4,13-44,48H2,1-2H3,(H,56,57)(H,58,59)/b9-5-,10-6-,11-7-,12-8-.

What are the key properties of (9Z,12Z)-21-[3-[(9Z,12Z)-20-carboxyicosa-9,12-dienoxy]-5-[3-(dimethylamino)propanoyloxymethyl]phenoxy]henicosa-9,12-dienoic acid?

(9Z,12Z)-21-[3-[(9Z,12Z)-20-carboxyicosa-9,12-dienoxy]-5-[3-(dimethylamino)propanoyloxymethyl]phenoxy]henicosa-9,12-dienoic acid has a molecular weight of 880.30 g/mol, XLogP of 14.54, 45 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12Z)-21-[3-[(9Z,12Z)-20-carboxyicosa-9,12-dienoxy]-5-[3-(dimethylamino)propanoyloxymethyl]phenoxy]henicosa-9,12-dienoic acid is sourced from PubChem (CID 154406272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).