tert-butyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-methylbutanoate

C17H26O3 — CID 66337269

IUPACtert-butyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-methylbutanoate
SMILESCc1ccc(C(C)(O)C(C)C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C17H26O3/c1-11-8-9-14(10-12(11)2)17(7,19)13(3)15(18)20-16(4,5)6/h8-10,13,19H,1-7H3
InChIKeyAZLLMHMVZFNBIW-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.49
Rot. Bonds3

About tert-butyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-methylbutanoate

tert-butyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-methylbutanoate (PubChem CID 66337269) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-methylbutanoate
PubChem CID66337269
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nametert-butyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-methylbutanoate
SMILESCc1ccc(C(C)(O)C(C)C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C17H26O3/c1-11-8-9-14(10-12(11)2)17(7,19)13(3)15(18)20-16(4,5)6/h8-10,13,19H,1-7H3
InChIKeyAZLLMHMVZFNBIW-UHFFFAOYSA-N
XLogP3.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(3-chlorophenyl)-3-hydroxy-2-methylbutanoate
CID 66338727
(2S)-2-(3,4-dimethylphenyl)-3-methylbutan-2-ol
CID 94334038
methyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62395949
methyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate
CID 55071407
tert-butyl 3-hydroxy-2,3,4-trimethylpentanoate
CID 66337083
tert-butyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-2-methylpropanoate
CID 66337808
2-(3-fluoro-4-methylphenyl)-3-methylbutan-2-ol
CID 58481777
2-amino-2-(3,4-dimethylphenyl)propanoic acid
CID 24711823
tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate
CID 114015574
ethyl 2-(3,4-dimethylphenyl)-2-(propan-2-ylamino)propanoate
CID 60788348
2-(4-fluoro-3-methylphenyl)-3-methylbutan-2-ol
CID 62786947
2-(3,4-dimethylphenyl)-2-hydroxy-2-phenylacetamide
CID 139993842

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-methylbutanoate?
The IUPAC name of tert-butyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-methylbutanoate (CID 66337269) is tert-butyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-methylbutanoate.
What is the SMILES notation for tert-butyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-methylbutanoate?
The canonical SMILES for tert-butyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-methylbutanoate is Cc1ccc(C(C)(O)C(C)C(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-methylbutanoate?
The InChIKey is AZLLMHMVZFNBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-11-8-9-14(10-12(11)2)17(7,19)13(3)15(18)20-16(4,5)6/h8-10,13,19H,1-7H3.
What are the key properties of tert-butyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-methylbutanoate?
tert-butyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-methylbutanoate has a molecular weight of 278.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 66337269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).