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

C15H20O4 — CID 175115619

IUPAC3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid
SMILESCc1cc(C(=O)C(C)C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C15H20O4/c1-8-6-10(13(17)9(2)14(18)19)7-11(12(8)16)15(3,4)5/h6-7,9,16H,1-5H3,(H,18,19)
InChIKeyIGEJVHHUKUMSNH-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.90
Rot. Bonds3

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

3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid (PubChem CID 175115619) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid
PubChem CID175115619
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid
SMILESCc1cc(C(=O)C(C)C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C15H20O4/c1-8-6-10(13(17)9(2)14(18)19)7-11(12(8)16)15(3,4)5/h6-7,9,16H,1-5H3,(H,18,19)
InChIKeyIGEJVHHUKUMSNH-UHFFFAOYSA-N
XLogP2.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-oxoacetic acid
CID 117344844
3-tert-butyl-4-hydroxy-5-methylbenzamide
CID 139649291
2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)acetic acid
CID 21455364
5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,5-dimethylhexanoic acid
CID 88714569
3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid
CID 116918241
2,6-ditert-butylphenol;2-methylpropanedioic acid
CID 158945163
N-(1-aminoprop-1-enyl)-3-tert-butyl-4-hydroxy-5-methylbenzamide
CID 173312575
2-tert-butyl-4,6-dimethylphenol
CID 87814182
2-tert-butyl-6-methyl-4-[1,2,2-tris(3-tert-butyl-4-hydroxy-5-methylphenyl)ethyl]phenol
CID 22725885
(3-tert-butyl-4-hydroxy-5-methylphenyl)-piperazin-1-ylmethanone
CID 22104766
(3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride
CID 88609592
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid (CID 175115619) is 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid is Cc1cc(C(=O)C(C)C(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid?
The InChIKey is IGEJVHHUKUMSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-6-10(13(17)9(2)14(18)19)7-11(12(8)16)15(3,4)5/h6-7,9,16H,1-5H3,(H,18,19).
What are the key properties of 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid?
3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 175115619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).