ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate

C16H22O3 — CID 55179596

IUPACethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate
SMILESCCOC(=O)C(CC)C(=O)C(C)(C)c1ccccc1
InChIInChI=1S/C16H22O3/c1-5-13(15(18)19-6-2)14(17)16(3,4)12-10-8-7-9-11-12/h7-11,13H,5-6H2,1-4H3
InChIKeyUKTUJZLLZBVDMO-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.12
Rot. Bonds6

About ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate

ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate (PubChem CID 55179596) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate
PubChem CID55179596
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nameethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate
SMILESCCOC(=O)C(CC)C(=O)C(C)(C)c1ccccc1
InChIInChI=1S/C16H22O3/c1-5-13(15(18)19-6-2)14(17)16(3,4)12-10-8-7-9-11-12/h7-11,13H,5-6H2,1-4H3
InChIKeyUKTUJZLLZBVDMO-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.12
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

2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid
CID 113360333
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate
CID 11500207
ethyl (2R)-2-(2-phenylpropan-2-ylamino)propanoate
CID 131738265
ethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate
CID 24974939
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl (2S)-2-phenylpropanoate
CID 7204861
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate
CID 174491900

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate?
The IUPAC name of ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate (CID 55179596) is ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate.
What is the SMILES notation for ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate?
The canonical SMILES for ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate is CCOC(=O)C(CC)C(=O)C(C)(C)c1ccccc1.
What is the InChIKey of ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate?
The InChIKey is UKTUJZLLZBVDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-5-13(15(18)19-6-2)14(17)16(3,4)12-10-8-7-9-11-12/h7-11,13H,5-6H2,1-4H3.
What are the key properties of ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate?
ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate has a molecular weight of 262.35 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate is sourced from PubChem (CID 55179596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).