ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate

C16H22O4 — CID 102242841

IUPACethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate
SMILESCCOC(=O)C(C)(C)C(=O)C(C)C(O)c1ccccc1
InChIInChI=1S/C16H22O4/c1-5-20-15(19)16(3,4)14(18)11(2)13(17)12-9-7-6-8-10-12/h6-11,13,17H,5H2,1-4H3
InChIKeyDFPKIMZEYLZMFK-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.51
Rot. Bonds6

About ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate

ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate (PubChem CID 102242841) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate
PubChem CID102242841
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate
SMILESCCOC(=O)C(C)(C)C(=O)C(C)C(O)c1ccccc1
InChIInChI=1S/C16H22O4/c1-5-20-15(19)16(3,4)14(18)11(2)13(17)12-9-7-6-8-10-12/h6-11,13,17H,5H2,1-4H3
InChIKeyDFPKIMZEYLZMFK-UHFFFAOYSA-N
XLogP2.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate
CID 101157464
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 11333326
diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate
CID 57350685
ethyl (2R,3S)-3-amino-2-methyl-3-phenylpropanoate
CID 142202479
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
S-ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 11096246
[(2S,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]azanium
CID 7321538
S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 12501842
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate?
The IUPAC name of ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate (CID 102242841) is ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate.
What is the SMILES notation for ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate?
The canonical SMILES for ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate is CCOC(=O)C(C)(C)C(=O)C(C)C(O)c1ccccc1.
What is the InChIKey of ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate?
The InChIKey is DFPKIMZEYLZMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-5-20-15(19)16(3,4)14(18)11(2)13(17)12-9-7-6-8-10-12/h6-11,13,17H,5H2,1-4H3.
What are the key properties of ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate?
ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate has a molecular weight of 278.35 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate is sourced from PubChem (CID 102242841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).