2-[carboxy-(2-carboxyphenyl)-hydroxymethyl]benzoic acid;2-hydroxyacetic acid

C18H16O10 — CID 68780546

IUPAC2-[carboxy-(2-carboxyphenyl)-hydroxymethyl]benzoic acid;2-hydroxyacetic acid
SMILESO=C(O)CO.O=C(O)c1ccccc1C(O)(C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C16H12O7.C2H4O3/c17-13(18)9-5-1-3-7-11(9)16(23,15(21)22)12-8-4-2-6-10(12)14(19)20;3-1-2(4)5/h1-8,23H,(H,17,18)(H,19,20)(H,21,22);3H,1H2,(H,4,5)
InChIKeyGYTAOMCRGYKVCL-UHFFFAOYSA-N
MW392.32 g/mol
LogP0.47
Rot. Bonds6

About 2-[carboxy-(2-carboxyphenyl)-hydroxymethyl]benzoic acid;2-hydroxyacetic acid

2-[carboxy-(2-carboxyphenyl)-hydroxymethyl]benzoic acid;2-hydroxyacetic acid (PubChem CID 68780546) has the molecular formula C18H16O10 and a molecular weight of 392.32 g/mol. Its IUPAC name is 2-[carboxy-(2-carboxyphenyl)-hydroxymethyl]benzoic acid;2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[carboxy-(2-carboxyphenyl)-hydroxymethyl]benzoic acid;2-hydroxyacetic acid
PubChem CID68780546
Molecular FormulaC18H16O10
Molecular Weight392.32 g/mol
Exact Mass392.07
IUPAC Name2-[carboxy-(2-carboxyphenyl)-hydroxymethyl]benzoic acid;2-hydroxyacetic acid
SMILESO=C(O)CO.O=C(O)c1ccccc1C(O)(C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C16H12O7.C2H4O3/c17-13(18)9-5-1-3-7-11(9)16(23,15(21)22)12-8-4-2-6-10(12)14(19)20;3-1-2(4)5/h1-8,23H,(H,17,18)(H,19,20)(H,21,22);3H,1H2,(H,4,5)
InChIKeyGYTAOMCRGYKVCL-UHFFFAOYSA-N
XLogP0.47
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.32
LogP ≤ 50.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

methanediol;phthalic acid
CID 70525231
2-(2-sulfanylpropan-2-yl)benzoic acid
CID 91874166
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CID 139999915
2,2-dimethylpropane-1,3-diol;phthalic acid
CID 159239646
2-(2-methoxypropan-2-yl)benzoic acid
CID 117111487
2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 158388365
2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid
CID 115047804
2-(2-methanidylpropan-2-yl)benzoic acid;nickel;bis(trimethylphosphanium)
CID 134850850
2-hydroxy-3-(2-hydroxypropan-2-yl)benzoic acid
CID 56991164
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-(2-carboxyphenyl)-hydroxymethyl]benzoic acid;2-hydroxyacetic acid?
The IUPAC name of 2-[carboxy-(2-carboxyphenyl)-hydroxymethyl]benzoic acid;2-hydroxyacetic acid (CID 68780546) is 2-[carboxy-(2-carboxyphenyl)-hydroxymethyl]benzoic acid;2-hydroxyacetic acid.
What is the SMILES notation for 2-[carboxy-(2-carboxyphenyl)-hydroxymethyl]benzoic acid;2-hydroxyacetic acid?
The canonical SMILES for 2-[carboxy-(2-carboxyphenyl)-hydroxymethyl]benzoic acid;2-hydroxyacetic acid is O=C(O)CO.O=C(O)c1ccccc1C(O)(C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[carboxy-(2-carboxyphenyl)-hydroxymethyl]benzoic acid;2-hydroxyacetic acid?
The InChIKey is GYTAOMCRGYKVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O7.C2H4O3/c17-13(18)9-5-1-3-7-11(9)16(23,15(21)22)12-8-4-2-6-10(12)14(19)20;3-1-2(4)5/h1-8,23H,(H,17,18)(H,19,20)(H,21,22);3H,1H2,(H,4,5).
What are the key properties of 2-[carboxy-(2-carboxyphenyl)-hydroxymethyl]benzoic acid;2-hydroxyacetic acid?
2-[carboxy-(2-carboxyphenyl)-hydroxymethyl]benzoic acid;2-hydroxyacetic acid has a molecular weight of 392.32 g/mol, XLogP of 0.47, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy-(2-carboxyphenyl)-hydroxymethyl]benzoic acid;2-hydroxyacetic acid is sourced from PubChem (CID 68780546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).