dimethyl 2-hydroxy-4-oxo-2-phenylhexanedioate

C14H16O6 — CID 101487896

IUPACdimethyl 2-hydroxy-4-oxo-2-phenylhexanedioate
SMILESCOC(=O)CC(=O)CC(O)(C(=O)OC)c1ccccc1
InChIInChI=1S/C14H16O6/c1-19-12(16)8-11(15)9-14(18,13(17)20-2)10-6-4-3-5-7-10/h3-7,18H,8-9H2,1-2H3
InChIKeyJVAAZJRXCHOCFQ-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.57
Rot. Bonds6

About dimethyl 2-hydroxy-4-oxo-2-phenylhexanedioate

dimethyl 2-hydroxy-4-oxo-2-phenylhexanedioate (PubChem CID 101487896) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is dimethyl 2-hydroxy-4-oxo-2-phenylhexanedioate.

Molecular Properties

Compound Namedimethyl 2-hydroxy-4-oxo-2-phenylhexanedioate
PubChem CID101487896
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Namedimethyl 2-hydroxy-4-oxo-2-phenylhexanedioate
SMILESCOC(=O)CC(=O)CC(O)(C(=O)OC)c1ccccc1
InChIInChI=1S/C14H16O6/c1-19-12(16)8-11(15)9-14(18,13(17)20-2)10-6-4-3-5-7-10/h3-7,18H,8-9H2,1-2H3
InChIKeyJVAAZJRXCHOCFQ-UHFFFAOYSA-N
XLogP0.57
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl cyclopentylmandelate
CID 89233
Methyl cyclobutyl(hydroxy)phenylacetate
CID 14583
Methyl alpha-cyclohexyl-alpha-hydroxybenzeneacetate
CID 112035
Methyl 2-hydroxy-2-phenylpropanoate
CID 578110
2-Hydroxy-3-methoxy-2-phenylpropanoic acid
CID 15078575
tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentanoate
CID 11065778
5-Hydroxy-5-phenyllevulinic acid
CID 188196
Ethyl 2-hydroxy-2-phenylbutanoate
CID 11160080
Hydroxyphenylheptanoic acid
CID 11424585
2-Hydroxy-2-phenylnonanoic acid
CID 11482092
Ethyl 2-hydroxy-2-phenylnonanoate
CID 11265918
tert-butyl (4R,5R)-5-hydroxy-4-methyl-3-oxo-5-phenylpentanoate
CID 16725265

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hydroxy-4-oxo-2-phenylhexanedioate?
The IUPAC name of dimethyl 2-hydroxy-4-oxo-2-phenylhexanedioate (CID 101487896) is dimethyl 2-hydroxy-4-oxo-2-phenylhexanedioate.
What is the SMILES notation for dimethyl 2-hydroxy-4-oxo-2-phenylhexanedioate?
The canonical SMILES for dimethyl 2-hydroxy-4-oxo-2-phenylhexanedioate is COC(=O)CC(=O)CC(O)(C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl 2-hydroxy-4-oxo-2-phenylhexanedioate?
The InChIKey is JVAAZJRXCHOCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-19-12(16)8-11(15)9-14(18,13(17)20-2)10-6-4-3-5-7-10/h3-7,18H,8-9H2,1-2H3.
What are the key properties of dimethyl 2-hydroxy-4-oxo-2-phenylhexanedioate?
dimethyl 2-hydroxy-4-oxo-2-phenylhexanedioate has a molecular weight of 280.28 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hydroxy-4-oxo-2-phenylhexanedioate is sourced from PubChem (CID 101487896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).