5-[3-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-hydroxyphenyl]-2-methylidenepentanoic acid

C28H38O4 — CID 21107860

About 5-[3-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-hydroxyphenyl]-2-methylidenepentanoic acid

5-[3-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-hydroxyphenyl]-2-methylidenepentanoic acid (PubChem CID 21107860) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 5-[3-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-hydroxyphenyl]-2-methylidenepentanoic acid.

Molecular Properties

• Compound Name: 5-[3-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-hydroxyphenyl]-2-methylidenepentanoic acid
• PubChem CID: 21107860
• Molecular Formula: C28H38O4
• Molecular Weight: 438.61 g/mol
• Exact Mass: 438.28
• IUPAC Name: 5-[3-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-hydroxyphenyl]-2-methylidenepentanoic acid
• SMILES: C=C(CCCc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1)C(=O)O
• InChI: InChI=1S/C28H38O4/c1-17-12-20(24(29)22(13-17)27(3,4)5)16-21-14-19(11-9-10-18(2)26(31)32)15-23(25(21)30)28(6,7)8/h12-15,29-30H,2,9-11,16H2,1,3-8H3,(H,31,32)
• InChIKey: RLMDLRSKKBTVJD-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.61
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-hydroxyphenyl]-2-methylidenepentanoic acid?

The IUPAC name of 5-[3-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-hydroxyphenyl]-2-methylidenepentanoic acid (CID 21107860) is 5-[3-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-hydroxyphenyl]-2-methylidenepentanoic acid.

What is the SMILES notation for 5-[3-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-hydroxyphenyl]-2-methylidenepentanoic acid?

The canonical SMILES for 5-[3-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-hydroxyphenyl]-2-methylidenepentanoic acid is C=C(CCCc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1)C(=O)O.

What is the InChIKey of 5-[3-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-hydroxyphenyl]-2-methylidenepentanoic acid?

The InChIKey is RLMDLRSKKBTVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4/c1-17-12-20(24(29)22(13-17)27(3,4)5)16-21-14-19(11-9-10-18(2)26(31)32)15-23(25(21)30)28(6,7)8/h12-15,29-30H,2,9-11,16H2,1,3-8H3,(H,31,32).

What are the key properties of 5-[3-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-hydroxyphenyl]-2-methylidenepentanoic acid?

5-[3-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-hydroxyphenyl]-2-methylidenepentanoic acid has a molecular weight of 438.61 g/mol, XLogP of 6.56, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-hydroxyphenyl]-2-methylidenepentanoic acid is sourced from PubChem (CID 21107860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).