methyl 2-hydroxy-4,4-dimethyl-3-oxo-2-phenylpentanoate

C14H18O4 — CID 24976781

IUPACmethyl 2-hydroxy-4,4-dimethyl-3-oxo-2-phenylpentanoate
SMILESCOC(=O)C(O)(C(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C14H18O4/c1-13(2,3)11(15)14(17,12(16)18-4)10-8-6-5-7-9-10/h5-9,17H,1-4H3
InChIKeyATAOHKSNZOMHLJ-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.66
Rot. Bonds3

About methyl 2-hydroxy-4,4-dimethyl-3-oxo-2-phenylpentanoate

methyl 2-hydroxy-4,4-dimethyl-3-oxo-2-phenylpentanoate (PubChem CID 24976781) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 2-hydroxy-4,4-dimethyl-3-oxo-2-phenylpentanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4,4-dimethyl-3-oxo-2-phenylpentanoate
PubChem CID24976781
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 2-hydroxy-4,4-dimethyl-3-oxo-2-phenylpentanoate
SMILESCOC(=O)C(O)(C(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C14H18O4/c1-13(2,3)11(15)14(17,12(16)18-4)10-8-6-5-7-9-10/h5-9,17H,1-4H3
InChIKeyATAOHKSNZOMHLJ-UHFFFAOYSA-N
XLogP1.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.66
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

(2S)-2-hydroxy-4,4-dimethyl-2-phenylpentan-3-one
CID 13275946
methyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate
CID 23234237
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
methyl (2R)-2-amino-2-phenylpropanoate;hydrochloride
CID 141027321
methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
CID 10081832
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
methyl 2-methyl-2-phenylbutanoate
CID 562613
methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate
CID 99866628
methyl 2-hydrazinyl-2-phenylpropanoate
CID 146190262
methyl 2-hydroxy-2-methyl-4-phenylpent-4-enoate
CID 102353733
CID 91481469
CID 91481469

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4,4-dimethyl-3-oxo-2-phenylpentanoate?
The IUPAC name of methyl 2-hydroxy-4,4-dimethyl-3-oxo-2-phenylpentanoate (CID 24976781) is methyl 2-hydroxy-4,4-dimethyl-3-oxo-2-phenylpentanoate.
What is the SMILES notation for methyl 2-hydroxy-4,4-dimethyl-3-oxo-2-phenylpentanoate?
The canonical SMILES for methyl 2-hydroxy-4,4-dimethyl-3-oxo-2-phenylpentanoate is COC(=O)C(O)(C(=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of methyl 2-hydroxy-4,4-dimethyl-3-oxo-2-phenylpentanoate?
The InChIKey is ATAOHKSNZOMHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-13(2,3)11(15)14(17,12(16)18-4)10-8-6-5-7-9-10/h5-9,17H,1-4H3.
What are the key properties of methyl 2-hydroxy-4,4-dimethyl-3-oxo-2-phenylpentanoate?
methyl 2-hydroxy-4,4-dimethyl-3-oxo-2-phenylpentanoate has a molecular weight of 250.29 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4,4-dimethyl-3-oxo-2-phenylpentanoate is sourced from PubChem (CID 24976781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).