ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate

C13H18O4 — CID 171865672

IUPACethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(C)cc1C
InChIInChI=1S/C13H18O4/c1-4-17-13(16)12(15)11(14)10-6-5-8(2)7-9(10)3/h5-7,11-12,14-15H,4H2,1-3H3
InChIKeyDXIIYJHVTRRVQP-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.26
Rot. Bonds4

About ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate

ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate (PubChem CID 171865672) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
PubChem CID171865672
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(C)cc1C
InChIInChI=1S/C13H18O4/c1-4-17-13(16)12(15)11(14)10-6-5-8(2)7-9(10)3/h5-7,11-12,14-15H,4H2,1-3H3
InChIKeyDXIIYJHVTRRVQP-UHFFFAOYSA-N
XLogP1.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
CID 102392309
ethyl 3-(2,4-dimethylphenyl)-2-formamido-3-hydroxypropanoate
CID 66206133
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylbenzoate
CID 171866670
ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate
CID 171866574
ethyl 3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171866152
ethyl 2-(2,4-dimethylphenyl)-3-methylbutanoate
CID 55120967
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate
CID 171866667
ethyl 2,3-dihydroxy-3-(4-methoxy-2,5-dimethylphenyl)propanoate
CID 171866438
1-(2,4-dimethylphenyl)pentane-1,2-diol
CID 103454853
ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865814
[(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium
CID 7046984
4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid
CID 171866460

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate (CID 171865672) is ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1ccc(C)cc1C.
What is the InChIKey of ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate?
The InChIKey is DXIIYJHVTRRVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-17-13(16)12(15)11(14)10-6-5-8(2)7-9(10)3/h5-7,11-12,14-15H,4H2,1-3H3.
What are the key properties of ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate?
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate has a molecular weight of 238.28 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171865672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).