(1-hydroxy-2-oxo-2-phenylethyl) 3-hydroxy-2-methylpropanoate

C12H14O5 — CID 121013027

IUPAC(1-hydroxy-2-oxo-2-phenylethyl) 3-hydroxy-2-methylpropanoate
SMILESCC(CO)C(=O)OC(O)C(=O)c1ccccc1
InChIInChI=1S/C12H14O5/c1-8(7-13)11(15)17-12(16)10(14)9-5-3-2-4-6-9/h2-6,8,12-13,16H,7H2,1H3
InChIKeyBEJSPPLNWOPLMA-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.36
Rot. Bonds5

About (1-hydroxy-2-oxo-2-phenylethyl) 3-hydroxy-2-methylpropanoate

(1-hydroxy-2-oxo-2-phenylethyl) 3-hydroxy-2-methylpropanoate (PubChem CID 121013027) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (1-hydroxy-2-oxo-2-phenylethyl) 3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name(1-hydroxy-2-oxo-2-phenylethyl) 3-hydroxy-2-methylpropanoate
PubChem CID121013027
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(1-hydroxy-2-oxo-2-phenylethyl) 3-hydroxy-2-methylpropanoate
SMILESCC(CO)C(=O)OC(O)C(=O)c1ccccc1
InChIInChI=1S/C12H14O5/c1-8(7-13)11(15)17-12(16)10(14)9-5-3-2-4-6-9/h2-6,8,12-13,16H,7H2,1H3
InChIKeyBEJSPPLNWOPLMA-UHFFFAOYSA-N
XLogP0.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydroxy-2-methyl-1-phenylbutan-1-one
CID 53424893
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
methyl 2-(hydroxymethyl)-3-oxo-3-phenylpropanoate
CID 54180026
(2S,3R)-2-amino-3,4-dihydroxy-1-phenylbutan-1-one
CID 99867992
(2R,3R)-2-hydroxy-3-methyl-1-phenylpentan-1-one
CID 129384215
(1-oxo-1-phenylpropan-2-yl) 2-bromoacetate
CID 121218288
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
butan-2-yl (2S)-2-benzamido-3-hydroxypropanoate
CID 101068168
butan-2-yl (2R)-2-benzamido-3-hydroxypropanoate
CID 101068165
5-hydroxy-2-methyl-1-phenylpentan-1-one
CID 67106278
methyl benzoate;propane-1,2,3-triol
CID 141209730

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-oxo-2-phenylethyl) 3-hydroxy-2-methylpropanoate?
The IUPAC name of (1-hydroxy-2-oxo-2-phenylethyl) 3-hydroxy-2-methylpropanoate (CID 121013027) is (1-hydroxy-2-oxo-2-phenylethyl) 3-hydroxy-2-methylpropanoate.
What is the SMILES notation for (1-hydroxy-2-oxo-2-phenylethyl) 3-hydroxy-2-methylpropanoate?
The canonical SMILES for (1-hydroxy-2-oxo-2-phenylethyl) 3-hydroxy-2-methylpropanoate is CC(CO)C(=O)OC(O)C(=O)c1ccccc1.
What is the InChIKey of (1-hydroxy-2-oxo-2-phenylethyl) 3-hydroxy-2-methylpropanoate?
The InChIKey is BEJSPPLNWOPLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-8(7-13)11(15)17-12(16)10(14)9-5-3-2-4-6-9/h2-6,8,12-13,16H,7H2,1H3.
What are the key properties of (1-hydroxy-2-oxo-2-phenylethyl) 3-hydroxy-2-methylpropanoate?
(1-hydroxy-2-oxo-2-phenylethyl) 3-hydroxy-2-methylpropanoate has a molecular weight of 238.24 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2-oxo-2-phenylethyl) 3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 121013027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).