2-[2-(2-methylpropyl)-5-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]-4-oxoheptanoyl]oxybenzoic acid

C36H50O6 — CID 161185465

About 2-[2-(2-methylpropyl)-5-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]-4-oxoheptanoyl]oxybenzoic acid

2-[2-(2-methylpropyl)-5-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]-4-oxoheptanoyl]oxybenzoic acid (PubChem CID 161185465) has the molecular formula C36H50O6 and a molecular weight of 578.79 g/mol. Its IUPAC name is 2-[2-(2-methylpropyl)-5-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]-4-oxoheptanoyl]oxybenzoic acid.

Molecular Properties

• Compound Name: 2-[2-(2-methylpropyl)-5-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]-4-oxoheptanoyl]oxybenzoic acid
• PubChem CID: 161185465
• Molecular Formula: C36H50O6
• Molecular Weight: 578.79 g/mol
• Exact Mass: 578.36
• IUPAC Name: 2-[2-(2-methylpropyl)-5-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]-4-oxoheptanoyl]oxybenzoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCOC(CC)C(=O)CC(CC(C)C)C(=O)Oc1ccccc1C(=O)O
• InChI: InChI=1S/C36H50O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-41-33(6-2)32(37)28-30(27-29(3)4)36(40)42-34-25-22-21-24-31(34)35(38)39/h7-8,10-11,13-14,16-17,19-22,24-25,29-30,33H,5-6,9,12,15,18,23,26-28H2,1-4H3,(H,38,39)/b8-7-,11-10-,14-13-,17-16-,20-19-
• InChIKey: UTAIMATZZBPBNA-NEUKSRIFSA-N
• XLogP: 8.85
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.79
LogP ≤ 5	8.85
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropyl)-5-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]-4-oxoheptanoyl]oxybenzoic acid?

The IUPAC name of 2-[2-(2-methylpropyl)-5-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]-4-oxoheptanoyl]oxybenzoic acid (CID 161185465) is 2-[2-(2-methylpropyl)-5-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]-4-oxoheptanoyl]oxybenzoic acid.

What is the SMILES notation for 2-[2-(2-methylpropyl)-5-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]-4-oxoheptanoyl]oxybenzoic acid?

The canonical SMILES for 2-[2-(2-methylpropyl)-5-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]-4-oxoheptanoyl]oxybenzoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCOC(CC)C(=O)CC(CC(C)C)C(=O)Oc1ccccc1C(=O)O.

What is the InChIKey of 2-[2-(2-methylpropyl)-5-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]-4-oxoheptanoyl]oxybenzoic acid?

The InChIKey is UTAIMATZZBPBNA-NEUKSRIFSA-N. The full InChI is InChI=1S/C36H50O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-41-33(6-2)32(37)28-30(27-29(3)4)36(40)42-34-25-22-21-24-31(34)35(38)39/h7-8,10-11,13-14,16-17,19-22,24-25,29-30,33H,5-6,9,12,15,18,23,26-28H2,1-4H3,(H,38,39)/b8-7-,11-10-,14-13-,17-16-,20-19-.

What are the key properties of 2-[2-(2-methylpropyl)-5-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]-4-oxoheptanoyl]oxybenzoic acid?

2-[2-(2-methylpropyl)-5-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]-4-oxoheptanoyl]oxybenzoic acid has a molecular weight of 578.79 g/mol, XLogP of 8.85, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methylpropyl)-5-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]-4-oxoheptanoyl]oxybenzoic acid is sourced from PubChem (CID 161185465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).