2-hydroxy-2-[2-oxo-2-(2-phenylacetyl)oxyethyl]butanedioic acid

C14H14O8 — CID 91125922

IUPAC2-hydroxy-2-[2-oxo-2-(2-phenylacetyl)oxyethyl]butanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OC(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H14O8/c15-10(16)7-14(21,13(19)20)8-12(18)22-11(17)6-9-4-2-1-3-5-9/h1-5,21H,6-8H2,(H,15,16)(H,19,20)
InChIKeyYKHPLSORFOPWOT-UHFFFAOYSA-N
MW310.26 g/mol
LogP-0.02
Rot. Bonds7

About 2-hydroxy-2-[2-oxo-2-(2-phenylacetyl)oxyethyl]butanedioic acid

2-hydroxy-2-[2-oxo-2-(2-phenylacetyl)oxyethyl]butanedioic acid (PubChem CID 91125922) has the molecular formula C14H14O8 and a molecular weight of 310.26 g/mol. Its IUPAC name is 2-hydroxy-2-[2-oxo-2-(2-phenylacetyl)oxyethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-oxo-2-(2-phenylacetyl)oxyethyl]butanedioic acid
PubChem CID91125922
Molecular FormulaC14H14O8
Molecular Weight310.26 g/mol
Exact Mass310.07
IUPAC Name2-hydroxy-2-[2-oxo-2-(2-phenylacetyl)oxyethyl]butanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OC(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H14O8/c15-10(16)7-14(21,13(19)20)8-12(18)22-11(17)6-9-4-2-1-3-5-9/h1-5,21H,6-8H2,(H,15,16)(H,19,20)
InChIKeyYKHPLSORFOPWOT-UHFFFAOYSA-N
XLogP-0.02
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
potassium;2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;gold;hydride
CID 174888423
2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174408593
2-hydroxy-2-[2-oxo-2-(3-phenylprop-2-enoyloxy)ethyl]butanedioic acid
CID 150356484
2-hydroxy-2-[2-oxo-2-(triphenyl-λ4-sulfanyl)oxyethyl]butanedioic acid
CID 66598523
2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87570353
(2-phenylacetyl) 2-benzyl-2-hydroxy-3-phenylpropanoate
CID 88805859
(2-phenylacetyl) propanoate
CID 91029268
(2-phenylacetyl) butanoate
CID 54432060
magnesium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 173155147
(2-phenylacetyl) 2-phenylacetate;pyridine
CID 88818246
bis(diphenylphosphane);2-hydroxypropane-1,2,3-tricarboxylic acid
CID 172800444

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-oxo-2-(2-phenylacetyl)oxyethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-oxo-2-(2-phenylacetyl)oxyethyl]butanedioic acid (CID 91125922) is 2-hydroxy-2-[2-oxo-2-(2-phenylacetyl)oxyethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-oxo-2-(2-phenylacetyl)oxyethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-oxo-2-(2-phenylacetyl)oxyethyl]butanedioic acid is O=C(O)CC(O)(CC(=O)OC(=O)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-oxo-2-(2-phenylacetyl)oxyethyl]butanedioic acid?
The InChIKey is YKHPLSORFOPWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O8/c15-10(16)7-14(21,13(19)20)8-12(18)22-11(17)6-9-4-2-1-3-5-9/h1-5,21H,6-8H2,(H,15,16)(H,19,20).
What are the key properties of 2-hydroxy-2-[2-oxo-2-(2-phenylacetyl)oxyethyl]butanedioic acid?
2-hydroxy-2-[2-oxo-2-(2-phenylacetyl)oxyethyl]butanedioic acid has a molecular weight of 310.26 g/mol, XLogP of -0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-oxo-2-(2-phenylacetyl)oxyethyl]butanedioic acid is sourced from PubChem (CID 91125922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).