2-hydroxy-5-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-oxopropyl]benzoic acid

C30H40O5 — CID 162089422

About 2-hydroxy-5-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-oxopropyl]benzoic acid

2-hydroxy-5-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-oxopropyl]benzoic acid (PubChem CID 162089422) has the molecular formula C30H40O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is 2-hydroxy-5-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-oxopropyl]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-5-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-oxopropyl]benzoic acid
• PubChem CID: 162089422
• Molecular Formula: C30H40O5
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.29
• IUPAC Name: 2-hydroxy-5-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-oxopropyl]benzoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC(=O)Cc1ccc(O)c(C(=O)O)c1
• InChI: InChI=1S/C30H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-35-25-27(31)23-26-20-21-29(32)28(24-26)30(33)34/h3-4,6-7,9-10,12-13,15-16,20-21,24,32H,2,5,8,11,14,17-19,22-23,25H2,1H3,(H,33,34)/b4-3-,7-6-,10-9-,13-12-,16-15-
• InChIKey: ZDKBTNJPXOZVGX-JLNKQSITSA-N
• XLogP: 7.14
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-hydroxy-5-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-oxopropyl]benzoic acid?

The IUPAC name of 2-hydroxy-5-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-oxopropyl]benzoic acid (CID 162089422) is 2-hydroxy-5-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-oxopropyl]benzoic acid.

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

The canonical SMILES for 2-hydroxy-5-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-oxopropyl]benzoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC(=O)Cc1ccc(O)c(C(=O)O)c1.

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

The InChIKey is ZDKBTNJPXOZVGX-JLNKQSITSA-N. The full InChI is InChI=1S/C30H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-35-25-27(31)23-26-20-21-29(32)28(24-26)30(33)34/h3-4,6-7,9-10,12-13,15-16,20-21,24,32H,2,5,8,11,14,17-19,22-23,25H2,1H3,(H,33,34)/b4-3-,7-6-,10-9-,13-12-,16-15-.

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

2-hydroxy-5-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-oxopropyl]benzoic acid has a molecular weight of 480.65 g/mol, XLogP of 7.14, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-5-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-oxopropyl]benzoic acid is sourced from PubChem (CID 162089422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).