3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid

C26H34O3 — CID 57052682

About 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid

3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid (PubChem CID 57052682) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid
• PubChem CID: 57052682
• Molecular Formula: C26H34O3
• Molecular Weight: 394.56 g/mol
• Exact Mass: 394.25
• IUPAC Name: 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid
• SMILES: CC(=Cc1ccc(C)cc1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
• InChI: InChI=1S/C26H34O3/c1-16-9-10-19(12-17(2)24(28)29)20(11-16)13-18-14-21(25(3,4)5)23(27)22(15-18)26(6,7)8/h9-12,14-15,27H,13H2,1-8H3,(H,28,29)
• InChIKey: PCBGZAQUSXTEKC-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.56
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid?

The IUPAC name of 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid (CID 57052682) is 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid is CC(=Cc1ccc(C)cc1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.

What is the InChIKey of 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid?

The InChIKey is PCBGZAQUSXTEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O3/c1-16-9-10-19(12-17(2)24(28)29)20(11-16)13-18-14-21(25(3,4)5)23(27)22(15-18)26(6,7)8/h9-12,14-15,27H,13H2,1-8H3,(H,28,29).

What are the key properties of 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid?

3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid has a molecular weight of 394.56 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 57052682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).