4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid

C26H32O7 — CID 19884729

About 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid

4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid (PubChem CID 19884729) has the molecular formula C26H32O7 and a molecular weight of 456.54 g/mol. Its IUPAC name is 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid
• PubChem CID: 19884729
• Molecular Formula: C26H32O7
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.21
• IUPAC Name: 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid
• SMILES: CCCc1c(OCCCOc2ccc(C(=O)C(C)(C)CC(=O)O)cc2)ccc(C(C)=O)c1O
• InChI: InChI=1S/C26H32O7/c1-5-7-21-22(13-12-20(17(2)27)24(21)30)33-15-6-14-32-19-10-8-18(9-11-19)25(31)26(3,4)16-23(28)29/h8-13,30H,5-7,14-16H2,1-4H3,(H,28,29)
• InChIKey: MTXAWTKUKDJSFL-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid (CID 19884729) is 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid.

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

The canonical SMILES for 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid is CCCc1c(OCCCOc2ccc(C(=O)C(C)(C)CC(=O)O)cc2)ccc(C(C)=O)c1O.

What is the InChIKey of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid?

The InChIKey is MTXAWTKUKDJSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O7/c1-5-7-21-22(13-12-20(17(2)27)24(21)30)33-15-6-14-32-19-10-8-18(9-11-19)25(31)26(3,4)16-23(28)29/h8-13,30H,5-7,14-16H2,1-4H3,(H,28,29).

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

4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid has a molecular weight of 456.54 g/mol, XLogP of 5.08, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 19884729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).