4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(hydroxymethyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid

C33H38O9 — CID 46929336

About 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(hydroxymethyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid

4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(hydroxymethyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (PubChem CID 46929336) has the molecular formula C33H38O9 and a molecular weight of 578.66 g/mol. Its IUPAC name is 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(hydroxymethyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(hydroxymethyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
• PubChem CID: 46929336
• Molecular Formula: C33H38O9
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.25
• IUPAC Name: 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(hydroxymethyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
• SMILES: O=C(O)CCCOc1cccc(CCCCCCOc2cc(CO)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
• InChI: InChI=1S/C33H38O9/c34-21-23-17-26(25-11-13-30-31(20-25)42-22-41-30)19-27(18-23)39-15-4-2-1-3-7-24-8-5-9-29(28(24)12-14-33(37)38)40-16-6-10-32(35)36/h5,8-9,11,13,17-20,34H,1-4,6-7,10,12,14-16,21-22H2,(H,35,36)(H,37,38)
• InChIKey: ALMWAVRWDBKJHM-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(hydroxymethyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?

The IUPAC name of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(hydroxymethyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (CID 46929336) is 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(hydroxymethyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

What is the SMILES notation for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(hydroxymethyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?

The canonical SMILES for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(hydroxymethyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(CO)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O.

What is the InChIKey of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(hydroxymethyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?

The InChIKey is ALMWAVRWDBKJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O9/c34-21-23-17-26(25-11-13-30-31(20-25)42-22-41-30)19-27(18-23)39-15-4-2-1-3-7-24-8-5-9-29(28(24)12-14-33(37)38)40-16-6-10-32(35)36/h5,8-9,11,13,17-20,34H,1-4,6-7,10,12,14-16,21-22H2,(H,35,36)(H,37,38).

What are the key properties of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(hydroxymethyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?

4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(hydroxymethyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid has a molecular weight of 578.66 g/mol, XLogP of 6.02, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(hydroxymethyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is sourced from PubChem (CID 46929336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).