2-(5-tert-butyl-2-hydroxyphenyl)-2-oxoacetic acid

C12H14O4 — CID 117317802

IUPAC2-(5-tert-butyl-2-hydroxyphenyl)-2-oxoacetic acid
SMILESCC(C)(C)c1ccc(O)c(C(=O)C(=O)O)c1
InChIInChI=1S/C12H14O4/c1-12(2,3)7-4-5-9(13)8(6-7)10(14)11(15)16/h4-6,13H,1-3H3,(H,15,16)
InChIKeyCCBWGXGCTZCIAX-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.96
Rot. Bonds2

About 2-(5-tert-butyl-2-hydroxyphenyl)-2-oxoacetic acid

2-(5-tert-butyl-2-hydroxyphenyl)-2-oxoacetic acid (PubChem CID 117317802) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-hydroxyphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-tert-butyl-2-hydroxyphenyl)-2-oxoacetic acid
PubChem CID117317802
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-(5-tert-butyl-2-hydroxyphenyl)-2-oxoacetic acid
SMILESCC(C)(C)c1ccc(O)c(C(=O)C(=O)O)c1
InChIInChI=1S/C12H14O4/c1-12(2,3)7-4-5-9(13)8(6-7)10(14)11(15)16/h4-6,13H,1-3H3,(H,15,16)
InChIKeyCCBWGXGCTZCIAX-UHFFFAOYSA-N
XLogP1.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.96
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

4-tert-butyl-2-[1,2,2-tris(5-tert-butyl-2-hydroxyphenyl)ethenyl]phenol
CID 90829503
(5-tert-butyl-2-hydroxyphenyl)-phenylmethanone
CID 517837
5-tert-butyl-2-hydroxybenzohydrazide
CID 21447983
2-(5-tert-butyl-1H-indol-3-yl)-2-oxoacetic acid
CID 82497815
1-(5-tert-butyl-2-hydroxyphenyl)dodecan-1-one
CID 5212255
1,2-bis(2-amino-5-tert-butylphenyl)ethane-1,2-dione
CID 141464384
2-oxo-2-(2,4,5-trihydroxyphenyl)acetic acid
CID 101304441
5-(3-tert-butylphenyl)-2-hydroxybenzoic acid
CID 67567702
1-[2-hydroxy-5-[2-(4-hydroxy-3-propanoylphenyl)propan-2-yl]phenyl]propan-1-one
CID 134105467
2-hydroxy-5-tritylbenzoic acid;zinc
CID 70592363
(5-tert-butyl-2-hydroxyphenyl)-(1H-pyrazol-4-yl)methanone
CID 57371109
ethyl 2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-oxoacetate
CID 117415024

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-hydroxyphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(5-tert-butyl-2-hydroxyphenyl)-2-oxoacetic acid (CID 117317802) is 2-(5-tert-butyl-2-hydroxyphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-tert-butyl-2-hydroxyphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-tert-butyl-2-hydroxyphenyl)-2-oxoacetic acid is CC(C)(C)c1ccc(O)c(C(=O)C(=O)O)c1.
What is the InChIKey of 2-(5-tert-butyl-2-hydroxyphenyl)-2-oxoacetic acid?
The InChIKey is CCBWGXGCTZCIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-12(2,3)7-4-5-9(13)8(6-7)10(14)11(15)16/h4-6,13H,1-3H3,(H,15,16).
What are the key properties of 2-(5-tert-butyl-2-hydroxyphenyl)-2-oxoacetic acid?
2-(5-tert-butyl-2-hydroxyphenyl)-2-oxoacetic acid has a molecular weight of 222.24 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-hydroxyphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117317802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).