2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-oxoacetic acid

C13H16O4 — CID 117344844

IUPAC2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-oxoacetic acid
SMILESCc1cc(C(=O)C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C13H16O4/c1-7-5-8(11(15)12(16)17)6-9(10(7)14)13(2,3)4/h5-6,14H,1-4H3,(H,16,17)
InChIKeyJHJMWJVTXOYOAI-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.27
Rot. Bonds2

About 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-oxoacetic acid

2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-oxoacetic acid (PubChem CID 117344844) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-oxoacetic acid
PubChem CID117344844
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-oxoacetic acid
SMILESCc1cc(C(=O)C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C13H16O4/c1-7-5-8(11(15)12(16)17)6-9(10(7)14)13(2,3)4/h5-6,14H,1-4H3,(H,16,17)
InChIKeyJHJMWJVTXOYOAI-UHFFFAOYSA-N
XLogP2.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-4-hydroxy-5-methylbenzamide
CID 139649291
3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid
CID 175115619
N-(1-aminoprop-1-enyl)-3-tert-butyl-4-hydroxy-5-methylbenzamide
CID 173312575
2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)acetic acid
CID 21455364
2-tert-butyl-4,6-dimethylphenol
CID 87814182
(3-tert-butyl-4-hydroxy-5-methylphenyl)-piperazin-1-ylmethanone
CID 22104766
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid
CID 71441710
(3,5-ditert-butyl-4-hydroxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 25142145
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
CID 153384878
CID 153384878

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-oxoacetic acid (CID 117344844) is 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-oxoacetic acid is Cc1cc(C(=O)C(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-oxoacetic acid?
The InChIKey is JHJMWJVTXOYOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-7-5-8(11(15)12(16)17)6-9(10(7)14)13(2,3)4/h5-6,14H,1-4H3,(H,16,17).
What are the key properties of 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-oxoacetic acid?
2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-oxoacetic acid has a molecular weight of 236.27 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117344844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).