4-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)-4-oxobutanoic acid

C19H28O4 — CID 150752133

IUPAC4-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)-4-oxobutanoic acid
SMILESCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1C(=O)CCC(=O)O
InChIInChI=1S/C19H28O4/c1-11-10-12(18(2,3)4)17(23)16(19(5,6)7)15(11)13(20)8-9-14(21)22/h10,23H,8-9H2,1-7H3,(H,21,22)
InChIKeyJWBZYBZJILSUPL-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.34
Rot. Bonds4

About 4-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)-4-oxobutanoic acid

4-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)-4-oxobutanoic acid (PubChem CID 150752133) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)-4-oxobutanoic acid
PubChem CID150752133
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name4-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)-4-oxobutanoic acid
SMILESCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1C(=O)CCC(=O)O
InChIInChI=1S/C19H28O4/c1-11-10-12(18(2,3)4)17(23)16(19(5,6)7)15(11)13(20)8-9-14(21)22/h10,23H,8-9H2,1-7H3,(H,21,22)
InChIKeyJWBZYBZJILSUPL-UHFFFAOYSA-N
XLogP4.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid
CID 154014380
3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid
CID 88752116
4-(4-tert-butyl-5-hydroxy-2-methylphenyl)butanoic acid
CID 117379432
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876
4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid
CID 139839087
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
CID 67666594
CID 67666594
10-(2-hydroxy-3,4,6-trimethylphenyl)-10-oxodecanoic acid
CID 12906132
7-(2-hydroxy-3,4,6-trimethylphenyl)-7-oxoheptanoic acid
CID 12906129
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546
4-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-4-oxobutanoic acid
CID 139838897

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)-4-oxobutanoic acid (CID 150752133) is 4-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)-4-oxobutanoic acid is Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1C(=O)CCC(=O)O.
What is the InChIKey of 4-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)-4-oxobutanoic acid?
The InChIKey is JWBZYBZJILSUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-11-10-12(18(2,3)4)17(23)16(19(5,6)7)15(11)13(20)8-9-14(21)22/h10,23H,8-9H2,1-7H3,(H,21,22).
What are the key properties of 4-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)-4-oxobutanoic acid?
4-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)-4-oxobutanoic acid has a molecular weight of 320.43 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 150752133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).