3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid

C25H30O6 — CID 168958534

About 3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid

3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid (PubChem CID 168958534) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid
• PubChem CID: 168958534
• Molecular Formula: C25H30O6
• Molecular Weight: 426.51 g/mol
• Exact Mass: 426.20
• IUPAC Name: 3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid
• SMILES: Cc1c(OC/C=C/COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cccc1C(=O)O
• InChI: InChI=1S/C25H30O6/c1-16-18(24(28)29)9-8-10-21(16)30-13-6-7-14-31-22-12-11-19(23(27)17(22)2)20(26)15-25(3,4)5/h6-12,27H,13-15H2,1-5H3,(H,28,29)/b7-6+
• InChIKey: PLLLNDDIKBRIDR-VOTSOKGWSA-N
• XLogP: 5.34
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.51
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid?

The IUPAC name of 3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid (CID 168958534) is 3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid.

What is the SMILES notation for 3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid?

The canonical SMILES for 3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid is Cc1c(OC/C=C/COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cccc1C(=O)O.

What is the InChIKey of 3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid?

The InChIKey is PLLLNDDIKBRIDR-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H30O6/c1-16-18(24(28)29)9-8-10-21(16)30-13-6-7-14-31-22-12-11-19(23(27)17(22)2)20(26)15-25(3,4)5/h6-12,27H,13-15H2,1-5H3,(H,28,29)/b7-6+.

What are the key properties of 3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid?

3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid has a molecular weight of 426.51 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid is sourced from PubChem (CID 168958534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).