ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate

C14H18O3 — CID 146342597

IUPACethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate
SMILESCCOC(=O)[C@@H](C)CC(=O)Cc1ccccc1
InChIInChI=1S/C14H18O3/c1-3-17-14(16)11(2)9-13(15)10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3/t11-/m0/s1
InChIKeyAWJGLWHZSSEDJW-NSHDSACASA-N
MW234.30 g/mol
LogP2.39
Rot. Bonds6

About ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate

ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate (PubChem CID 146342597) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate
PubChem CID146342597
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Nameethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate
SMILESCCOC(=O)[C@@H](C)CC(=O)Cc1ccccc1
InChIInChI=1S/C14H18O3/c1-3-17-14(16)11(2)9-13(15)10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3/t11-/m0/s1
InChIKeyAWJGLWHZSSEDJW-NSHDSACASA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 2-methyl-4-oxo-5-(4-phenylphenyl)pentanoate
CID 137358713
ethyl 3-oxo-4-phenylbutanoate;2-ethyl-3-oxo-4-phenylbutanoic acid
CID 159593706
ethyl 2-phenylacetate
CID 7590
4,4-dimethoxy-1-phenylbutan-2-one
CID 154136374
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 2,4-dioxo-5-phenylpentanoate
CID 11085699
4-(ethylamino)-1-phenylpentan-2-one
CID 116566589
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl (2S)-2-phenylpropanoate
CID 7204861
4,5,5-trimethyl-1-phenylhexan-2-one
CID 63832749
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate?
The IUPAC name of ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate (CID 146342597) is ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate.
What is the SMILES notation for ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate?
The canonical SMILES for ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate is CCOC(=O)[C@@H](C)CC(=O)Cc1ccccc1.
What is the InChIKey of ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate?
The InChIKey is AWJGLWHZSSEDJW-NSHDSACASA-N. The full InChI is InChI=1S/C14H18O3/c1-3-17-14(16)11(2)9-13(15)10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate?
ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate has a molecular weight of 234.30 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate is sourced from PubChem (CID 146342597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).