ethyl (2S)-3-acetyloxy-2-(2,5-dimethylphenyl)propanoate

C15H20O4 — CID 101354732

IUPACethyl (2S)-3-acetyloxy-2-(2,5-dimethylphenyl)propanoate
SMILESCCOC(=O)[C@H](COC(C)=O)c1cc(C)ccc1C
InChIInChI=1S/C15H20O4/c1-5-18-15(17)14(9-19-12(4)16)13-8-10(2)6-7-11(13)3/h6-8,14H,5,9H2,1-4H3/t14-/m1/s1
InChIKeyWBQDLHNSTASVSI-CQSZACIVSA-N
MW264.32 g/mol
LogP2.51
Rot. Bonds5

About ethyl (2S)-3-acetyloxy-2-(2,5-dimethylphenyl)propanoate

ethyl (2S)-3-acetyloxy-2-(2,5-dimethylphenyl)propanoate (PubChem CID 101354732) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl (2S)-3-acetyloxy-2-(2,5-dimethylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-acetyloxy-2-(2,5-dimethylphenyl)propanoate
PubChem CID101354732
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nameethyl (2S)-3-acetyloxy-2-(2,5-dimethylphenyl)propanoate
SMILESCCOC(=O)[C@H](COC(C)=O)c1cc(C)ccc1C
InChIInChI=1S/C15H20O4/c1-5-18-15(17)14(9-19-12(4)16)13-8-10(2)6-7-11(13)3/h6-8,14H,5,9H2,1-4H3/t14-/m1/s1
InChIKeyWBQDLHNSTASVSI-CQSZACIVSA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2,5-dimethylphenyl)-3-hydroxypropanoate
CID 45097761
ethyl 2-(2,5-dimethylphenyl)-2-fluoroacetate
CID 79366785
ethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate
CID 101354731
ethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate
CID 11346142
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
ethyl 2-(2,4-dimethylphenyl)-3-methylbutanoate
CID 55120967
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
ethyl acetate;1-methoxy-2,4-dimethylbenzene
CID 174810221

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-acetyloxy-2-(2,5-dimethylphenyl)propanoate?
The IUPAC name of ethyl (2S)-3-acetyloxy-2-(2,5-dimethylphenyl)propanoate (CID 101354732) is ethyl (2S)-3-acetyloxy-2-(2,5-dimethylphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-3-acetyloxy-2-(2,5-dimethylphenyl)propanoate?
The canonical SMILES for ethyl (2S)-3-acetyloxy-2-(2,5-dimethylphenyl)propanoate is CCOC(=O)[C@H](COC(C)=O)c1cc(C)ccc1C.
What is the InChIKey of ethyl (2S)-3-acetyloxy-2-(2,5-dimethylphenyl)propanoate?
The InChIKey is WBQDLHNSTASVSI-CQSZACIVSA-N. The full InChI is InChI=1S/C15H20O4/c1-5-18-15(17)14(9-19-12(4)16)13-8-10(2)6-7-11(13)3/h6-8,14H,5,9H2,1-4H3/t14-/m1/s1.
What are the key properties of ethyl (2S)-3-acetyloxy-2-(2,5-dimethylphenyl)propanoate?
ethyl (2S)-3-acetyloxy-2-(2,5-dimethylphenyl)propanoate has a molecular weight of 264.32 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-acetyloxy-2-(2,5-dimethylphenyl)propanoate is sourced from PubChem (CID 101354732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).