2-[(4-carboxyphenyl)methyl]propanedioic acid

C11H10O6 — CID 131857532

IUPAC2-[(4-carboxyphenyl)methyl]propanedioic acid
SMILESO=C(O)c1ccc(CC(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C11H10O6/c12-9(13)7-3-1-6(2-4-7)5-8(10(14)15)11(16)17/h1-4,8H,5H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyDTDFQVAMAOHMMF-UHFFFAOYSA-N
MW238.19 g/mol
LogP0.71
Rot. Bonds5

About 2-[(4-carboxyphenyl)methyl]propanedioic acid

2-[(4-carboxyphenyl)methyl]propanedioic acid (PubChem CID 131857532) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is 2-[(4-carboxyphenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(4-carboxyphenyl)methyl]propanedioic acid
PubChem CID131857532
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name2-[(4-carboxyphenyl)methyl]propanedioic acid
SMILESO=C(O)c1ccc(CC(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C11H10O6/c12-9(13)7-3-1-6(2-4-7)5-8(10(14)15)11(16)17/h1-4,8H,5H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyDTDFQVAMAOHMMF-UHFFFAOYSA-N
XLogP0.71
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-acetyl-3-oxobutyl)benzoic acid
CID 91216903
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
2-[[4-(4-chlorobutanoyl)phenyl]methyl]propanedioic acid
CID 22340582
4-(2-chloro-2-dimethylsilylethyl)benzoic acid
CID 174617054
4-(2-chlorobutyl)benzoic acid
CID 82161732
terephthalic acid
CID 160582437
2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid
CID 15120645
4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid
CID 82140106
4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride
CID 170892858
4-(3-methyl-2-sulfobutyl)benzoic acid
CID 151392441
terephthalic acid;dihydrofluoride
CID 70485309
chromium;terephthalic acid
CID 87187082

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carboxyphenyl)methyl]propanedioic acid?
The IUPAC name of 2-[(4-carboxyphenyl)methyl]propanedioic acid (CID 131857532) is 2-[(4-carboxyphenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(4-carboxyphenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[(4-carboxyphenyl)methyl]propanedioic acid is O=C(O)c1ccc(CC(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-carboxyphenyl)methyl]propanedioic acid?
The InChIKey is DTDFQVAMAOHMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6/c12-9(13)7-3-1-6(2-4-7)5-8(10(14)15)11(16)17/h1-4,8H,5H2,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 2-[(4-carboxyphenyl)methyl]propanedioic acid?
2-[(4-carboxyphenyl)methyl]propanedioic acid has a molecular weight of 238.19 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carboxyphenyl)methyl]propanedioic acid is sourced from PubChem (CID 131857532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).