2-[3-(dicarboxymethyl)phenyl]propanedioic acid

C12H10O8 — CID 90984289

IUPAC2-[3-(dicarboxymethyl)phenyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)c1cccc(C(C(=O)O)C(=O)O)c1
InChIInChI=1S/C12H10O8/c13-9(14)7(10(15)16)5-2-1-3-6(4-5)8(11(17)18)12(19)20/h1-4,7-8H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyWVYMRFNOPMDWNK-UHFFFAOYSA-N
MW282.20 g/mol
LogP0.19
Rot. Bonds6

About 2-[3-(dicarboxymethyl)phenyl]propanedioic acid

2-[3-(dicarboxymethyl)phenyl]propanedioic acid (PubChem CID 90984289) has the molecular formula C12H10O8 and a molecular weight of 282.20 g/mol. Its IUPAC name is 2-[3-(dicarboxymethyl)phenyl]propanedioic acid.

Molecular Properties

Compound Name2-[3-(dicarboxymethyl)phenyl]propanedioic acid
PubChem CID90984289
Molecular FormulaC12H10O8
Molecular Weight282.20 g/mol
Exact Mass282.04
IUPAC Name2-[3-(dicarboxymethyl)phenyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)c1cccc(C(C(=O)O)C(=O)O)c1
InChIInChI=1S/C12H10O8/c13-9(14)7(10(15)16)5-2-1-3-6(4-5)8(11(17)18)12(19)20/h1-4,7-8H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyWVYMRFNOPMDWNK-UHFFFAOYSA-N
XLogP0.19
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 ≤ 50.19
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

2-phenylpropanedioic acid;dihydrochloride
CID 68766431
2-(3-sulfophenyl)propanedioic acid
CID 19802951
calcium;hydride;2-phenylpropanedioic acid
CID 174516330
potassium;sodium;hydride;2-phenylpropanedioic acid
CID 174967648
3-oxo-2-(3-phenylphenyl)butanoic acid
CID 139972260
2-(3-aminophenyl)-3-oxobutanoic acid
CID 141079800
2-(3-chlorophenyl)-3-oxobutanoic acid
CID 118537968
2-[3-(2,2-difluoroethoxy)phenyl]propanedioic acid
CID 151482458
2-oxo-3-phenylbutanedioic acid
CID 20555666
2-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]propanedioic acid
CID 171475871
2,4-bis(3-hydroxyphenyl)-3-oxobutanoic acid
CID 22605236
2-[3-(difluoromethyl)phenyl]propanoic acid
CID 84669259

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dicarboxymethyl)phenyl]propanedioic acid?
The IUPAC name of 2-[3-(dicarboxymethyl)phenyl]propanedioic acid (CID 90984289) is 2-[3-(dicarboxymethyl)phenyl]propanedioic acid.
What is the SMILES notation for 2-[3-(dicarboxymethyl)phenyl]propanedioic acid?
The canonical SMILES for 2-[3-(dicarboxymethyl)phenyl]propanedioic acid is O=C(O)C(C(=O)O)c1cccc(C(C(=O)O)C(=O)O)c1.
What is the InChIKey of 2-[3-(dicarboxymethyl)phenyl]propanedioic acid?
The InChIKey is WVYMRFNOPMDWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O8/c13-9(14)7(10(15)16)5-2-1-3-6(4-5)8(11(17)18)12(19)20/h1-4,7-8H,(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[3-(dicarboxymethyl)phenyl]propanedioic acid?
2-[3-(dicarboxymethyl)phenyl]propanedioic acid has a molecular weight of 282.20 g/mol, XLogP of 0.19, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dicarboxymethyl)phenyl]propanedioic acid is sourced from PubChem (CID 90984289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).