ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate

C14H20O3 — CID 55071318

IUPACethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate
SMILESCCOC(=O)C(C)(C)C(O)c1cccc(C)c1
InChIInChI=1S/C14H20O3/c1-5-17-13(16)14(3,4)12(15)11-8-6-7-10(2)9-11/h6-9,12,15H,5H2,1-4H3
InChIKeyANOQJPVUBFDBGU-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.62
Rot. Bonds4

About ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate

ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate (PubChem CID 55071318) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate
PubChem CID55071318
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate
SMILESCCOC(=O)C(C)(C)C(O)c1cccc(C)c1
InChIInChI=1S/C14H20O3/c1-5-17-13(16)14(3,4)12(15)11-8-6-7-10(2)9-11/h6-9,12,15H,5H2,1-4H3
InChIKeyANOQJPVUBFDBGU-UHFFFAOYSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397600
ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate
CID 62396997
ethyl (2R)-2-amino-2-(3-methylphenyl)acetate
CID 93311210
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
ethyl 2-chloro-2-(3-methylphenyl)acetate
CID 22600133
ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate
CID 23236665
2-(diethylamino)-2-methyl-1-(3-methylphenyl)propan-1-ol
CID 79052853
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62396996
tert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 125455376
ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397796
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate?
The IUPAC name of ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate (CID 55071318) is ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate is CCOC(=O)C(C)(C)C(O)c1cccc(C)c1.
What is the InChIKey of ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate?
The InChIKey is ANOQJPVUBFDBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-17-13(16)14(3,4)12(15)11-8-6-7-10(2)9-11/h6-9,12,15H,5H2,1-4H3.
What are the key properties of ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate?
ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate has a molecular weight of 236.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate is sourced from PubChem (CID 55071318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).