ethyl 2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanoate

C13H16Cl2O3 — CID 117049944

IUPACethyl 2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanoate
SMILESCCOC(=O)C(C)(CCO)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H16Cl2O3/c1-3-18-12(17)13(2,6-7-16)10-8-9(14)4-5-11(10)15/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyWSUITIZQAUZUNR-UHFFFAOYSA-N
MW291.17 g/mol
LogP3.20
Rot. Bonds5

About ethyl 2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanoate

ethyl 2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanoate (PubChem CID 117049944) has the molecular formula C13H16Cl2O3 and a molecular weight of 291.17 g/mol. Its IUPAC name is ethyl 2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanoate
PubChem CID117049944
Molecular FormulaC13H16Cl2O3
Molecular Weight291.17 g/mol
Exact Mass290.05
IUPAC Nameethyl 2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanoate
SMILESCCOC(=O)C(C)(CCO)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H16Cl2O3/c1-3-18-12(17)13(2,6-7-16)10-8-9(14)4-5-11(10)15/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyWSUITIZQAUZUNR-UHFFFAOYSA-N
XLogP3.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-amino-2-(3-chlorophenyl)-2-methylpentanoate
CID 117049814
ethyl 2-(butan-2-ylamino)-2-(2,5-dichlorophenyl)propanoate
CID 61025629
ethyl 2-amino-2-(5-chloro-2-ethoxyphenyl)propanoate
CID 4026471
ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate
CID 117049965
ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049865
ethyl 3-(2,5-dichlorophenyl)-3-pyrrolidin-1-ylbutanoate
CID 64540295
4-amino-3-(2,5-dichlorophenyl)-3-methylpentan-1-ol
CID 66091467
ethyl 2-(2,4-dichlorophenyl)-2,2-difluoroacetate
CID 118647040
ethyl 4-amino-2-(4-amino-2-fluorophenyl)-2-methylbutanoate
CID 117049885
ethyl 3-(2,4-dichlorophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62399185
2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanenitrile
CID 117049997
2-(2,5-dichlorophenyl)-2-(ethylamino)propanoic acid
CID 43753845

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanoate?
The IUPAC name of ethyl 2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanoate (CID 117049944) is ethyl 2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanoate.
What is the SMILES notation for ethyl 2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanoate?
The canonical SMILES for ethyl 2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanoate is CCOC(=O)C(C)(CCO)c1cc(Cl)ccc1Cl.
What is the InChIKey of ethyl 2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanoate?
The InChIKey is WSUITIZQAUZUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O3/c1-3-18-12(17)13(2,6-7-16)10-8-9(14)4-5-11(10)15/h4-5,8,16H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanoate?
ethyl 2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanoate has a molecular weight of 291.17 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanoate is sourced from PubChem (CID 117049944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).