ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate

C13H18O4 — CID 62396997

IUPACethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)C(O)c1cccc(O)c1
InChIInChI=1S/C13H18O4/c1-4-17-12(16)13(2,3)11(15)9-6-5-7-10(14)8-9/h5-8,11,14-15H,4H2,1-3H3
InChIKeyNXUXMTASNSDSIA-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.01
Rot. Bonds4

About ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate

ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate (PubChem CID 62396997) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate
PubChem CID62396997
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)C(O)c1cccc(O)c1
InChIInChI=1S/C13H18O4/c1-4-17-12(16)13(2,3)11(15)9-6-5-7-10(14)8-9/h5-8,11,14-15H,4H2,1-3H3
InChIKeyNXUXMTASNSDSIA-UHFFFAOYSA-N
XLogP2.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 55071318
ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397600
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
ethyl (3R)-3-amino-3-(3-hydroxyphenyl)propanoate
CID 686204
ethyl 3-(3-hydroxyphenyl)-2-methylbutanoate
CID 71083668
benzene-1,3-diol;ethyl acetate
CID 175540003
ethyl 2-(3-hydroxyphenyl)-2-methylbutanoate
CID 19091445
ethyl (3R)-3-(3-hydroxyphenyl)-4-methoxybutanoate
CID 125042068
ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62396996
ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397796
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433
3-amino-3-(3-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 84676780

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate (CID 62396997) is ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)C(O)c1cccc(O)c1.
What is the InChIKey of ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate?
The InChIKey is NXUXMTASNSDSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-17-12(16)13(2,3)11(15)9-6-5-7-10(14)8-9/h5-8,11,14-15H,4H2,1-3H3.
What are the key properties of ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate?
ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate has a molecular weight of 238.28 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 62396997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).