tert-butyl 3-(2-ethyl-6-hydroxyphenyl)-3-oxopropanoate

C15H20O4 — CID 10730324

IUPACtert-butyl 3-(2-ethyl-6-hydroxyphenyl)-3-oxopropanoate
SMILESCCc1cccc(O)c1C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H20O4/c1-5-10-7-6-8-11(16)14(10)12(17)9-13(18)19-15(2,3)4/h6-8,16H,5,9H2,1-4H3
InChIKeyJRXSQBRSKBMKQL-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.87
Rot. Bonds4

About tert-butyl 3-(2-ethyl-6-hydroxyphenyl)-3-oxopropanoate

tert-butyl 3-(2-ethyl-6-hydroxyphenyl)-3-oxopropanoate (PubChem CID 10730324) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is tert-butyl 3-(2-ethyl-6-hydroxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-ethyl-6-hydroxyphenyl)-3-oxopropanoate
PubChem CID10730324
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nametert-butyl 3-(2-ethyl-6-hydroxyphenyl)-3-oxopropanoate
SMILESCCc1cccc(O)c1C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H20O4/c1-5-10-7-6-8-11(16)14(10)12(17)9-13(18)19-15(2,3)4/h6-8,16H,5,9H2,1-4H3
InChIKeyJRXSQBRSKBMKQL-UHFFFAOYSA-N
XLogP2.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.87
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

tert-butyl 2-[(2-hydroxyphenyl)methylamino]acetate
CID 78994150
tert-butyl 2-ethoxy-6-hydroxybenzoate
CID 155056489
tert-butyl 2-(3-ethylphenyl)acetate
CID 71064752
tert-butyl 3-[(2,6-dihydroxybenzoyl)-methylamino]propanoate
CID 122149686
tert-butyl 3-(6-bromo-2-pyridinyl)-3-oxopropanoate
CID 162531785
methyl 2-amino-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate
CID 66107125
tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate
CID 170857454
tert-butyl 2-[(2-hydroxy-3-methylphenyl)methylamino]acetate
CID 112607107
methyl 2-[(2,6-dihydroxybenzoyl)amino]acetate
CID 103890198
tert-butyl 2-[3-(4-hydroxyphenyl)prop-2-ynoylamino]acetate
CID 139381129
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxybenzoate
CID 71006903
tert-butyl 3-oxo-3-pyridin-3-ylpropanoate
CID 22925074

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-ethyl-6-hydroxyphenyl)-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(2-ethyl-6-hydroxyphenyl)-3-oxopropanoate (CID 10730324) is tert-butyl 3-(2-ethyl-6-hydroxyphenyl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(2-ethyl-6-hydroxyphenyl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(2-ethyl-6-hydroxyphenyl)-3-oxopropanoate is CCc1cccc(O)c1C(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-ethyl-6-hydroxyphenyl)-3-oxopropanoate?
The InChIKey is JRXSQBRSKBMKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-5-10-7-6-8-11(16)14(10)12(17)9-13(18)19-15(2,3)4/h6-8,16H,5,9H2,1-4H3.
What are the key properties of tert-butyl 3-(2-ethyl-6-hydroxyphenyl)-3-oxopropanoate?
tert-butyl 3-(2-ethyl-6-hydroxyphenyl)-3-oxopropanoate has a molecular weight of 264.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-ethyl-6-hydroxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 10730324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).