3-(4-tert-butylphenyl)-2,2-dimethyl-3-oxopropanoic acid

C15H20O3 — CID 116918052

IUPAC3-(4-tert-butylphenyl)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H20O3/c1-14(2,3)11-8-6-10(7-9-11)12(16)15(4,5)13(17)18/h6-9H,1-5H3,(H,17,18)
InChIKeyHCFNHKQKERBBFP-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.28
Rot. Bonds3

About 3-(4-tert-butylphenyl)-2,2-dimethyl-3-oxopropanoic acid

3-(4-tert-butylphenyl)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 116918052) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID116918052
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-(4-tert-butylphenyl)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H20O3/c1-14(2,3)11-8-6-10(7-9-11)12(16)15(4,5)13(17)18/h6-9H,1-5H3,(H,17,18)
InChIKeyHCFNHKQKERBBFP-UHFFFAOYSA-N
XLogP3.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butylbenzoic acid;copper
CID 67780260
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CID 67550053
copper 4-tert-butylbenzoic acid
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CID 175176965
2,2-bis(4-tert-butylphenyl)-2-hydroxyacetic acid
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CID 172553263
3-(4-tert-butylphenyl)-2-oxobut-3-enoic acid
CID 13059984
2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione
CID 15471929
CID 157428380
CID 157428380
1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one
CID 20643573
magnesium 4-tert-butylbenzoate
CID 21117899
1-(4-tert-butylphenyl)-2-hydroxy-2-methylpentan-1-one
CID 175510955

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-2,2-dimethyl-3-oxopropanoic acid (CID 116918052) is 3-(4-tert-butylphenyl)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is HCFNHKQKERBBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2,3)11-8-6-10(7-9-11)12(16)15(4,5)13(17)18/h6-9H,1-5H3,(H,17,18).
What are the key properties of 3-(4-tert-butylphenyl)-2,2-dimethyl-3-oxopropanoic acid?
3-(4-tert-butylphenyl)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 116918052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).