ethyl 2-(2,5-dimethylphenyl)-3-hydroxypropanoate

C13H18O3 — CID 45097761

IUPACethyl 2-(2,5-dimethylphenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(CO)c1cc(C)ccc1C
InChIInChI=1S/C13H18O3/c1-4-16-13(15)12(8-14)11-7-9(2)5-6-10(11)3/h5-7,12,14H,4,8H2,1-3H3
InChIKeyQYWWLNFWRUSAMU-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.94
Rot. Bonds4

About ethyl 2-(2,5-dimethylphenyl)-3-hydroxypropanoate

ethyl 2-(2,5-dimethylphenyl)-3-hydroxypropanoate (PubChem CID 45097761) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 2-(2,5-dimethylphenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-(2,5-dimethylphenyl)-3-hydroxypropanoate
PubChem CID45097761
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl 2-(2,5-dimethylphenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(CO)c1cc(C)ccc1C
InChIInChI=1S/C13H18O3/c1-4-16-13(15)12(8-14)11-7-9(2)5-6-10(11)3/h5-7,12,14H,4,8H2,1-3H3
InChIKeyQYWWLNFWRUSAMU-UHFFFAOYSA-N
XLogP1.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-3-acetyloxy-2-(2,5-dimethylphenyl)propanoate
CID 101354732
ethyl 2-(2,5-dimethylphenyl)-2-fluoroacetate
CID 79366785
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
methyl 2-(2,5-dimethylphenyl)-2-(propylamino)acetate
CID 54977746
ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
CID 102392309
ethyl 3-(2,5-dimethylphenyl)-2,2-difluoro-3-hydroxypropanoate
CID 62398379
ethyl 3-(2,5-dimethylphenyl)-3-(ethylamino)propanoate
CID 65233713
2-(2,5-dimethylphenyl)-3-(3-ethoxy-4-hydroxyphenyl)propanoic acid
CID 83954162
3-amino-2-(2,5-dimethylphenyl)propan-1-ol
CID 82280728
ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate
CID 102076818
2-(2,5-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 83951966
methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate
CID 62395439

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dimethylphenyl)-3-hydroxypropanoate?
The IUPAC name of ethyl 2-(2,5-dimethylphenyl)-3-hydroxypropanoate (CID 45097761) is ethyl 2-(2,5-dimethylphenyl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2-(2,5-dimethylphenyl)-3-hydroxypropanoate?
The canonical SMILES for ethyl 2-(2,5-dimethylphenyl)-3-hydroxypropanoate is CCOC(=O)C(CO)c1cc(C)ccc1C.
What is the InChIKey of ethyl 2-(2,5-dimethylphenyl)-3-hydroxypropanoate?
The InChIKey is QYWWLNFWRUSAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-16-13(15)12(8-14)11-7-9(2)5-6-10(11)3/h5-7,12,14H,4,8H2,1-3H3.
What are the key properties of ethyl 2-(2,5-dimethylphenyl)-3-hydroxypropanoate?
ethyl 2-(2,5-dimethylphenyl)-3-hydroxypropanoate has a molecular weight of 222.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dimethylphenyl)-3-hydroxypropanoate is sourced from PubChem (CID 45097761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).