2-[dihydroxy(phenyl)methyl]propanedioic acid

C10H10O6 — CID 67817052

IUPAC2-[dihydroxy(phenyl)methyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)C(O)(O)c1ccccc1
InChIInChI=1S/C10H10O6/c11-8(12)7(9(13)14)10(15,16)6-4-2-1-3-5-6/h1-5,7,15-16H,(H,11,12)(H,13,14)
InChIKeyZWGACLTZVKLXCI-UHFFFAOYSA-N
MW226.18 g/mol
LogP-0.39
Rot. Bonds4

About 2-[dihydroxy(phenyl)methyl]propanedioic acid

2-[dihydroxy(phenyl)methyl]propanedioic acid (PubChem CID 67817052) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is 2-[dihydroxy(phenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[dihydroxy(phenyl)methyl]propanedioic acid
PubChem CID67817052
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Name2-[dihydroxy(phenyl)methyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)C(O)(O)c1ccccc1
InChIInChI=1S/C10H10O6/c11-8(12)7(9(13)14)10(15,16)6-4-2-1-3-5-6/h1-5,7,15-16H,(H,11,12)(H,13,14)
InChIKeyZWGACLTZVKLXCI-UHFFFAOYSA-N
XLogP-0.39
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[dihydroxy(phenyl)methyl]propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methyl-2,3-diphenylbutan-2-yl)propanedioic acid
CID 140623403
(2S)-2-amino-3-hydroxy-3,3-diphenylpropanoic acid
CID 168862010
2-chloro-3-hydroxy-3,3-diphenylpropanoic acid
CID 87898633
(2S,3S)-2,3-dihydroxy-2,3-diphenylbutanedioic acid
CID 101336800
(2R,3R)-2,3-dihydroxy-2,3-diphenylbutanedioic acid
CID 101336799
2-nitro-1-phenylpropane-1,1-diol
CID 67839406
2-fluoro-3-hydroxy-3-phenylbutanoic acid
CID 79367352
2,2-dibromo-2-phenylacetyl chloride
CID 56990356
3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid
CID 163212872
2-tert-butyl-4-hydroxy-4-phenylpentanoic acid
CID 83139569
3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid
CID 103465941
CID 161419410
CID 161419410

Frequently Asked Questions

What is the IUPAC name of 2-[dihydroxy(phenyl)methyl]propanedioic acid?
The IUPAC name of 2-[dihydroxy(phenyl)methyl]propanedioic acid (CID 67817052) is 2-[dihydroxy(phenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[dihydroxy(phenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[dihydroxy(phenyl)methyl]propanedioic acid is O=C(O)C(C(=O)O)C(O)(O)c1ccccc1.
What is the InChIKey of 2-[dihydroxy(phenyl)methyl]propanedioic acid?
The InChIKey is ZWGACLTZVKLXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6/c11-8(12)7(9(13)14)10(15,16)6-4-2-1-3-5-6/h1-5,7,15-16H,(H,11,12)(H,13,14).
What are the key properties of 2-[dihydroxy(phenyl)methyl]propanedioic acid?
2-[dihydroxy(phenyl)methyl]propanedioic acid has a molecular weight of 226.18 g/mol, XLogP of -0.39, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dihydroxy(phenyl)methyl]propanedioic acid is sourced from PubChem (CID 67817052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).