tert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate

C16H24O3 — CID 66337628

IUPACtert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate
SMILESCCc1ccc(C(O)C(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H24O3/c1-6-12-7-9-13(10-8-12)14(17)11(2)15(18)19-16(3,4)5/h7-11,14,17H,6H2,1-5H3
InChIKeyXFYWIFSCYWVVLS-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate

tert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate (PubChem CID 66337628) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is tert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate
PubChem CID66337628
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Nametert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate
SMILESCCc1ccc(C(O)C(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H24O3/c1-6-12-7-9-13(10-8-12)14(17)11(2)15(18)19-16(3,4)5/h7-11,14,17H,6H2,1-5H3
InChIKeyXFYWIFSCYWVVLS-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
tert-butyl 3-(2-ethylphenyl)-3-hydroxy-2-methylpropanoate
CID 66336885
tert-butyl 2-[(4-ethylphenyl)methylamino]propanoate
CID 70950358
tert-butyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-2-methylpropanoate
CID 66337808
tert-butyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-2-methylpropanoate
CID 66338003
tert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate
CID 66337444
(1R,2S)-1,2-bis(4-ethylphenyl)ethane-1,2-diol
CID 131850770
tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate
CID 15866780
2-amino-1-(4-ethylphenyl)propan-1-ol
CID 43209069
methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62395969
ethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate
CID 79366833
(2R)-2-amino-N-[1-(4-ethylphenyl)ethyl]-3,3-dimethylbutanamide
CID 103928673

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate?
The IUPAC name of tert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate (CID 66337628) is tert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for tert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate?
The canonical SMILES for tert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate is CCc1ccc(C(O)C(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate?
The InChIKey is XFYWIFSCYWVVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-6-12-7-9-13(10-8-12)14(17)11(2)15(18)19-16(3,4)5/h7-11,14,17H,6H2,1-5H3.
What are the key properties of tert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate?
tert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate has a molecular weight of 264.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 66337628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).