ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate

C16H24O4 — CID 62399004

IUPACethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)(O)c1ccccc1OCC
InChIInChI=1S/C16H24O4/c1-6-19-13-11-9-8-10-12(13)16(5,18)15(3,4)14(17)20-7-2/h8-11,18H,6-7H2,1-5H3
InChIKeyWXWJNNLBFWTWQH-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.88
Rot. Bonds6

About ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate

ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate (PubChem CID 62399004) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate
PubChem CID62399004
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)(O)c1ccccc1OCC
InChIInChI=1S/C16H24O4/c1-6-19-13-11-9-8-10-12(13)16(5,18)15(3,4)14(17)20-7-2/h8-11,18H,6-7H2,1-5H3
InChIKeyWXWJNNLBFWTWQH-UHFFFAOYSA-N
XLogP2.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(2-ethoxyphenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397772
ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62396991
1-bromo-2-(2-ethoxyphenyl)-1,1-difluoropropan-2-ol
CID 107140543
ethyl 2-hydroxy-2-(2-methoxyphenyl)propanoate
CID 62214840
ethyl (2R)-2-hydroxy-2-(2-methoxyphenyl)propanoate
CID 121014752
3-(2-ethoxyphenyl)-3-methylbutanoic acid
CID 81003890
4-(2-ethoxyphenyl)-4-methylpentan-2-one
CID 64717616
ethyl 2-[1-(2-ethoxyphenyl)-1-hydroxyethyl]pentanoate
CID 83039272
ethyl 3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62397793
ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62396996
3-(2-ethoxyphenyl)-2-fluoro-3-hydroxybutanoic acid
CID 79367358
ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 82973567

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate?
The IUPAC name of ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate (CID 62399004) is ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate?
The canonical SMILES for ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate is CCOC(=O)C(C)(C)C(C)(O)c1ccccc1OCC.
What is the InChIKey of ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate?
The InChIKey is WXWJNNLBFWTWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-6-19-13-11-9-8-10-12(13)16(5,18)15(3,4)14(17)20-7-2/h8-11,18H,6-7H2,1-5H3.
What are the key properties of ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate?
ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate has a molecular weight of 280.36 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate is sourced from PubChem (CID 62399004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).