2-phenylethane-1,1,1,2-tetracarboxylic acid

C12H10O8 — CID 69124313

IUPAC2-phenylethane-1,1,1,2-tetracarboxylic acid
SMILESO=C(O)C(c1ccccc1)C(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C12H10O8/c13-8(14)7(6-4-2-1-3-5-6)12(9(15)16,10(17)18)11(19)20/h1-5,7H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyORFNJKHSUZMWSF-UHFFFAOYSA-N
MW282.20 g/mol
LogP0.09
Rot. Bonds6

About 2-phenylethane-1,1,1,2-tetracarboxylic acid

2-phenylethane-1,1,1,2-tetracarboxylic acid (PubChem CID 69124313) has the molecular formula C12H10O8 and a molecular weight of 282.20 g/mol. Its IUPAC name is 2-phenylethane-1,1,1,2-tetracarboxylic acid.

Molecular Properties

Compound Name2-phenylethane-1,1,1,2-tetracarboxylic acid
PubChem CID69124313
Molecular FormulaC12H10O8
Molecular Weight282.20 g/mol
Exact Mass282.04
IUPAC Name2-phenylethane-1,1,1,2-tetracarboxylic acid
SMILESO=C(O)C(c1ccccc1)C(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C12H10O8/c13-8(14)7(6-4-2-1-3-5-6)12(9(15)16,10(17)18)11(19)20/h1-5,7H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyORFNJKHSUZMWSF-UHFFFAOYSA-N
XLogP0.09
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-hydroxy-3-methyl-2-phenylbutanoic acid
CID 10559714
3,3-dichloro-2-phenylbutanoic acid
CID 22472453
2-(3,4-dicarboxyphenyl)ethane-1,1,1,2-tetracarboxylic acid
CID 174868756
3-amino-3-methyl-2-phenylbutanoic acid;hydrochloride
CID 70199608
3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride
CID 70203026
3,3-dimethyl-5-oxo-2-phenylhexanoic acid
CID 54456459
2-hydroxy-2-methyl-4-oxo-3-phenylpentanoic acid
CID 134892401
3-methyl-2,3-diphenylpentanedioic acid
CID 175851061
2-phenylpropanedioic acid;dihydrochloride
CID 68766431
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130
3,3,3-trifluoro-2-phenylpropanoyl bromide
CID 174737113

Frequently Asked Questions

What is the IUPAC name of 2-phenylethane-1,1,1,2-tetracarboxylic acid?
The IUPAC name of 2-phenylethane-1,1,1,2-tetracarboxylic acid (CID 69124313) is 2-phenylethane-1,1,1,2-tetracarboxylic acid.
What is the SMILES notation for 2-phenylethane-1,1,1,2-tetracarboxylic acid?
The canonical SMILES for 2-phenylethane-1,1,1,2-tetracarboxylic acid is O=C(O)C(c1ccccc1)C(C(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of 2-phenylethane-1,1,1,2-tetracarboxylic acid?
The InChIKey is ORFNJKHSUZMWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O8/c13-8(14)7(6-4-2-1-3-5-6)12(9(15)16,10(17)18)11(19)20/h1-5,7H,(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-phenylethane-1,1,1,2-tetracarboxylic acid?
2-phenylethane-1,1,1,2-tetracarboxylic acid has a molecular weight of 282.20 g/mol, XLogP of 0.09, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethane-1,1,1,2-tetracarboxylic acid is sourced from PubChem (CID 69124313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).