2-hydroxy-5-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-2-oxopentyl]benzoic acid

C30H44O5 — CID 159295822

About 2-hydroxy-5-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-2-oxopentyl]benzoic acid

2-hydroxy-5-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-2-oxopentyl]benzoic acid (PubChem CID 159295822) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is 2-hydroxy-5-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-2-oxopentyl]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-5-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-2-oxopentyl]benzoic acid
• PubChem CID: 159295822
• Molecular Formula: C30H44O5
• Molecular Weight: 484.68 g/mol
• Exact Mass: 484.32
• IUPAC Name: 2-hydroxy-5-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-2-oxopentyl]benzoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCOC(CC)C(=O)Cc1ccc(O)c(C(=O)O)c1
• InChI: InChI=1S/C30H44O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-35-29(4-2)28(32)24-25-20-21-27(31)26(23-25)30(33)34/h5-6,8-9,11-12,20-21,23,29,31H,3-4,7,10,13-19,22,24H2,1-2H3,(H,33,34)/b6-5-,9-8-,12-11-
• InChIKey: LARYEWASPJPRFU-AGRJPVHOSA-N
• XLogP: 7.59
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.68
LogP ≤ 5	7.59
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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-2-oxopentyl]benzoic acid?

The IUPAC name of 2-hydroxy-5-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-2-oxopentyl]benzoic acid (CID 159295822) is 2-hydroxy-5-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-2-oxopentyl]benzoic acid.

What is the SMILES notation for 2-hydroxy-5-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-2-oxopentyl]benzoic acid?

The canonical SMILES for 2-hydroxy-5-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-2-oxopentyl]benzoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCOC(CC)C(=O)Cc1ccc(O)c(C(=O)O)c1.

What is the InChIKey of 2-hydroxy-5-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-2-oxopentyl]benzoic acid?

The InChIKey is LARYEWASPJPRFU-AGRJPVHOSA-N. The full InChI is InChI=1S/C30H44O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-35-29(4-2)28(32)24-25-20-21-27(31)26(23-25)30(33)34/h5-6,8-9,11-12,20-21,23,29,31H,3-4,7,10,13-19,22,24H2,1-2H3,(H,33,34)/b6-5-,9-8-,12-11-.

What are the key properties of 2-hydroxy-5-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-2-oxopentyl]benzoic acid?

2-hydroxy-5-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-2-oxopentyl]benzoic acid has a molecular weight of 484.68 g/mol, XLogP of 7.59, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-5-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-2-oxopentyl]benzoic acid is sourced from PubChem (CID 159295822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).