3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid

C31H42O9 — CID 21286991

About 3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid

3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid (PubChem CID 21286991) has the molecular formula C31H42O9 and a molecular weight of 558.67 g/mol. Its IUPAC name is 3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
• PubChem CID: 21286991
• Molecular Formula: C31H42O9
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.28
• IUPAC Name: 3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
• SMILES: CCCc1c(OCCCOCCCOc2c(C(C)=O)ccc(OCCC(=O)O)c2CCC)ccc(C(C)=O)c1O
• InChI: InChI=1S/C31H42O9/c1-5-9-25-27(13-11-23(21(3)32)30(25)36)38-18-7-16-37-17-8-19-40-31-24(22(4)33)12-14-28(26(31)10-6-2)39-20-15-29(34)35/h11-14,36H,5-10,15-20H2,1-4H3,(H,34,35)
• InChIKey: HWIPBFWYUUVNLM-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid?

The IUPAC name of 3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid (CID 21286991) is 3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid.

What is the SMILES notation for 3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid?

The canonical SMILES for 3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid is CCCc1c(OCCCOCCCOc2c(C(C)=O)ccc(OCCC(=O)O)c2CCC)ccc(C(C)=O)c1O.

What is the InChIKey of 3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid?

The InChIKey is HWIPBFWYUUVNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O9/c1-5-9-25-27(13-11-23(21(3)32)30(25)36)38-18-7-16-37-17-8-19-40-31-24(22(4)33)12-14-28(26(31)10-6-2)39-20-15-29(34)35/h11-14,36H,5-10,15-20H2,1-4H3,(H,34,35).

What are the key properties of 3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid?

3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid has a molecular weight of 558.67 g/mol, XLogP of 5.81, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid is sourced from PubChem (CID 21286991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).