methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate

C10H10O5 — CID 10081832

IUPACmethyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
SMILESCOC(=O)C(O)(O)C(=O)c1ccccc1
InChIInChI=1S/C10H10O5/c1-15-9(12)10(13,14)8(11)7-5-3-2-4-6-7/h2-6,13-14H,1H3
InChIKeyQYHCWDVIEIXIRX-UHFFFAOYSA-N
MW210.19 g/mol
LogP-0.28
Rot. Bonds3

About methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate

methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate (PubChem CID 10081832) has the molecular formula C10H10O5 and a molecular weight of 210.19 g/mol. Its IUPAC name is methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
PubChem CID10081832
Molecular FormulaC10H10O5
Molecular Weight210.19 g/mol
Exact Mass210.05
IUPAC Namemethyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
SMILESCOC(=O)C(O)(O)C(=O)c1ccccc1
InChIInChI=1S/C10H10O5/c1-15-9(12)10(13,14)8(11)7-5-3-2-4-6-7/h2-6,13-14H,1H3
InChIKeyQYHCWDVIEIXIRX-UHFFFAOYSA-N
XLogP-0.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-2-hydroxy-3-oxo-3-phenylpropanoate
CID 70380510
methyl 2-benzoyl-2-hydroxy-3-oxobutanoate
CID 59771887
methyl 2-benzoyl-2-fluorobutanoate
CID 169171309
methyl 2-benzoyl-2-dimethoxyphosphoryl-3-oxo-3-phenylpropanoate
CID 12938764
methyl 2-(furan-2-yloxy)-2-hydroxy-3-oxo-3-phenylpropanoate
CID 154200263
2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one
CID 19878470
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
dimethyl 2-[amino(benzoyl)amino]-2-hydroxypropanedioate
CID 22213779
(2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid
CID 141050108
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
methyl 2-benzoyl-2-(diaminomethylideneamino)butanoate
CID 174694704

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate?
The IUPAC name of methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate (CID 10081832) is methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate.
What is the SMILES notation for methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate?
The canonical SMILES for methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate is COC(=O)C(O)(O)C(=O)c1ccccc1.
What is the InChIKey of methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate?
The InChIKey is QYHCWDVIEIXIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-15-9(12)10(13,14)8(11)7-5-3-2-4-6-7/h2-6,13-14H,1H3.
What are the key properties of methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate?
methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate has a molecular weight of 210.19 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 10081832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).