ethyl 2-[1-(3,4-dimethylphenyl)ethyl]-2-hydroxypentanoate

C17H26O3 — CID 83050862

IUPACethyl 2-[1-(3,4-dimethylphenyl)ethyl]-2-hydroxypentanoate
SMILESCCCC(O)(C(=O)OCC)C(C)c1ccc(C)c(C)c1
InChIInChI=1S/C17H26O3/c1-6-10-17(19,16(18)20-7-2)14(5)15-9-8-12(3)13(4)11-15/h8-9,11,14,19H,6-7,10H2,1-5H3
InChIKeyOMEIYUGSIWLFRE-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.50
Rot. Bonds6

About ethyl 2-[1-(3,4-dimethylphenyl)ethyl]-2-hydroxypentanoate

ethyl 2-[1-(3,4-dimethylphenyl)ethyl]-2-hydroxypentanoate (PubChem CID 83050862) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl 2-[1-(3,4-dimethylphenyl)ethyl]-2-hydroxypentanoate.

Molecular Properties

Compound Nameethyl 2-[1-(3,4-dimethylphenyl)ethyl]-2-hydroxypentanoate
PubChem CID83050862
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl 2-[1-(3,4-dimethylphenyl)ethyl]-2-hydroxypentanoate
SMILESCCCC(O)(C(=O)OCC)C(C)c1ccc(C)c(C)c1
InChIInChI=1S/C17H26O3/c1-6-10-17(19,16(18)20-7-2)14(5)15-9-8-12(3)13(4)11-15/h8-9,11,14,19H,6-7,10H2,1-5H3
InChIKeyOMEIYUGSIWLFRE-UHFFFAOYSA-N
XLogP3.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(3,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate
CID 79299548
ethyl 2-hydroxy-2-[1-(2-methoxy-5-methylphenyl)ethyl]pentanoate
CID 83052460
ethyl 2-hydroxy-2-[1-(5-methylthiophen-2-yl)ethyl]pentanoate
CID 83051484
2-[1-(3-fluoro-4-methylphenyl)ethyl]-2-hydroxypentanoic acid
CID 83050855
ethyl 2-ethyl-2-hydroxy-3-(4-propoxyphenyl)butanoate
CID 79303862
ethyl 2-hydroxy-4-methyl-3-phenyl-2-propylpentanoate
CID 83051907
ethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate
CID 57237748
ethyl 2-(3,4-dimethylphenyl)-2-(propylamino)acetate
CID 60797038
ethyl 2-(3,4-dimethylphenyl)pentanoate
CID 83043344
ethyl 2-ethyl-2-hydroxy-3-(2-methylphenyl)butanoate
CID 79298581
3-(3,4-dimethylphenyl)-2-hydroxy-2-methylbutanoic acid
CID 79304600
2-[1-(4-ethoxyphenyl)ethyl]-2-hydroxypentanoic acid
CID 83051898

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3,4-dimethylphenyl)ethyl]-2-hydroxypentanoate?
The IUPAC name of ethyl 2-[1-(3,4-dimethylphenyl)ethyl]-2-hydroxypentanoate (CID 83050862) is ethyl 2-[1-(3,4-dimethylphenyl)ethyl]-2-hydroxypentanoate.
What is the SMILES notation for ethyl 2-[1-(3,4-dimethylphenyl)ethyl]-2-hydroxypentanoate?
The canonical SMILES for ethyl 2-[1-(3,4-dimethylphenyl)ethyl]-2-hydroxypentanoate is CCCC(O)(C(=O)OCC)C(C)c1ccc(C)c(C)c1.
What is the InChIKey of ethyl 2-[1-(3,4-dimethylphenyl)ethyl]-2-hydroxypentanoate?
The InChIKey is OMEIYUGSIWLFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-6-10-17(19,16(18)20-7-2)14(5)15-9-8-12(3)13(4)11-15/h8-9,11,14,19H,6-7,10H2,1-5H3.
What are the key properties of ethyl 2-[1-(3,4-dimethylphenyl)ethyl]-2-hydroxypentanoate?
ethyl 2-[1-(3,4-dimethylphenyl)ethyl]-2-hydroxypentanoate has a molecular weight of 278.39 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3,4-dimethylphenyl)ethyl]-2-hydroxypentanoate is sourced from PubChem (CID 83050862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).