ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate

C14H18O3 — CID 97035574

IUPACethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)[C@@H](C)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C14H18O3/c1-5-17-14(16)11(4)13(15)12-8-9(2)6-7-10(12)3/h6-8,11H,5H2,1-4H3/t11-/m0/s1
InChIKeyOXSJDKPWRAJQJJ-NSHDSACASA-N
MW234.29 g/mol
LogP2.69
Rot. Bonds4

About ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate

ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate (PubChem CID 97035574) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate
PubChem CID97035574
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)[C@@H](C)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C14H18O3/c1-5-17-14(16)11(4)13(15)12-8-9(2)6-7-10(12)3/h6-8,11H,5H2,1-4H3/t11-/m0/s1
InChIKeyOXSJDKPWRAJQJJ-NSHDSACASA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one
CID 64640081
1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one
CID 43801300
ethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035566
2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one
CID 116575283
1-(2,5-dimethylphenyl)-2-(2-propoxyethoxy)propan-1-one
CID 55231661
2-amino-1-(2,5-dimethylphenyl)-3-methoxypropan-1-one
CID 116594205
2-(dimethylamino)-1-(2,5-dimethylphenyl)propan-1-one
CID 43794767
methyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate
CID 82477379
ethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate
CID 62388777
1-(2,5-dimethylphenyl)-2-[ethyl(2-methylpropyl)amino]propan-1-one
CID 43795907
1-(2,5-dimethylphenyl)-2-pent-4-enoxypropan-1-one
CID 79112955
ethyl 2-(2,5-dimethylphenyl)-2-fluoroacetate
CID 79366785

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate?
The IUPAC name of ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate (CID 97035574) is ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate is CCOC(=O)[C@@H](C)C(=O)c1cc(C)ccc1C.
What is the InChIKey of ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate?
The InChIKey is OXSJDKPWRAJQJJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H18O3/c1-5-17-14(16)11(4)13(15)12-8-9(2)6-7-10(12)3/h6-8,11H,5H2,1-4H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate?
ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate has a molecular weight of 234.29 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 97035574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).