ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate

C13H18O4 — CID 171865666

IUPACethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccccc1CC
InChIInChI=1S/C13H18O4/c1-3-9-7-5-6-8-10(9)11(14)12(15)13(16)17-4-2/h5-8,11-12,14-15H,3-4H2,1-2H3
InChIKeyRVJMVTWEEAQATH-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.21
Rot. Bonds5

About ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate

ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate (PubChem CID 171865666) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate
PubChem CID171865666
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccccc1CC
InChIInChI=1S/C13H18O4/c1-3-9-7-5-6-8-10(9)11(14)12(15)13(16)17-4-2/h5-8,11-12,14-15H,3-4H2,1-2H3
InChIKeyRVJMVTWEEAQATH-UHFFFAOYSA-N
XLogP1.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,3-dihydroxy-3-[2-(2-hydroxyethyl)phenyl]propanoate
CID 171866052
ethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate
CID 171865532
ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate
CID 171865642
ethyl 2-(2-ethylphenyl)propanoate
CID 105459112
ethyl 3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171866017
ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
CID 171866347
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate
CID 150198821
methyl 2,3-dihydroxy-3-[2-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 171864626
ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171865973
ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 101421170
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate (CID 171865666) is ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1ccccc1CC.
What is the InChIKey of ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate?
The InChIKey is RVJMVTWEEAQATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-9-7-5-6-8-10(9)11(14)12(15)13(16)17-4-2/h5-8,11-12,14-15H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate?
ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate has a molecular weight of 238.28 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171865666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).