methyl 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)-3-oxopropanoate

C17H24O4 — CID 123907689

IUPACmethyl 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cc(C(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H24O4/c1-10(2)12-7-11(14(18)9-15(19)21-6)8-13(16(12)20)17(3,4)5/h7-8,10,20H,9H2,1-6H3
InChIKeyJGIZITMTKLHJFG-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.56
Rot. Bonds4

About methyl 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)-3-oxopropanoate

methyl 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)-3-oxopropanoate (PubChem CID 123907689) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)-3-oxopropanoate
PubChem CID123907689
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namemethyl 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cc(C(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H24O4/c1-10(2)12-7-11(14(18)9-15(19)21-6)8-13(16(12)20)17(3,4)5/h7-8,10,20H,9H2,1-6H3
InChIKeyJGIZITMTKLHJFG-UHFFFAOYSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-tert-butyl-3-propan-2-ylbenzoate
CID 59300556
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
dimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
CID 19898038
methyl 3-(4-tert-butylphenyl)-3-oxopropanoate
CID 2757311
2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
CID 174939437
2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid
CID 118862134
methyl 3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propanoate
CID 14401625
[2-[3-tert-butyl-5-[3-[2-[3-tert-butyl-5-[3-[2-[3-tert-butyl-2-hydroxy-5-(3-oxo-3-propan-2-yloxypropyl)phenyl]-2-methylpropoxy]-3-oxopropyl]-2-hydroxyphenyl]-2-methylpropoxy]-3-oxopropyl]-2-hydroxyphenyl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate
CID 134552346
1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
CID 74763904
methyl 2-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate
CID 117420063

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)-3-oxopropanoate (CID 123907689) is methyl 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)-3-oxopropanoate is COC(=O)CC(=O)c1cc(C(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of methyl 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)-3-oxopropanoate?
The InChIKey is JGIZITMTKLHJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-10(2)12-7-11(14(18)9-15(19)21-6)8-13(16(12)20)17(3,4)5/h7-8,10,20H,9H2,1-6H3.
What are the key properties of methyl 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)-3-oxopropanoate?
methyl 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)-3-oxopropanoate has a molecular weight of 292.38 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)-3-oxopropanoate is sourced from PubChem (CID 123907689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).