2-(3-carboxy-2,3-dihydroxypropanoyl)oxybenzoic acid

C11H10O8 — CID 54194776

IUPAC2-(3-carboxy-2,3-dihydroxypropanoyl)oxybenzoic acid
SMILESO=C(O)c1ccccc1OC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C11H10O8/c12-7(10(16)17)8(13)11(18)19-6-4-2-1-3-5(6)9(14)15/h1-4,7-8,12-13H,(H,14,15)(H,16,17)
InChIKeyPLAMNVDIHJJKKG-UHFFFAOYSA-N
MW270.19 g/mol
LogP-0.90
Rot. Bonds5

About 2-(3-carboxy-2,3-dihydroxypropanoyl)oxybenzoic acid

2-(3-carboxy-2,3-dihydroxypropanoyl)oxybenzoic acid (PubChem CID 54194776) has the molecular formula C11H10O8 and a molecular weight of 270.19 g/mol. Its IUPAC name is 2-(3-carboxy-2,3-dihydroxypropanoyl)oxybenzoic acid.

Molecular Properties

Compound Name2-(3-carboxy-2,3-dihydroxypropanoyl)oxybenzoic acid
PubChem CID54194776
Molecular FormulaC11H10O8
Molecular Weight270.19 g/mol
Exact Mass270.04
IUPAC Name2-(3-carboxy-2,3-dihydroxypropanoyl)oxybenzoic acid
SMILESO=C(O)c1ccccc1OC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C11H10O8/c12-7(10(16)17)8(13)11(18)19-6-4-2-1-3-5(6)9(14)15/h1-4,7-8,12-13H,(H,14,15)(H,16,17)
InChIKeyPLAMNVDIHJJKKG-UHFFFAOYSA-N
XLogP-0.90
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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CID 54224926
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CID 12813525
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CID 142678753
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181
2-acetyloxybenzoic acid;ethene
CID 67877309
2-(2-carboxyphenoxy)benzoic acid;ethene
CID 67642848
2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid
CID 54419547
2-(2-ethoxyacetyl)oxybenzoic acid
CID 163885904
2-(2-phenylprop-2-enoyloxy)benzoic acid
CID 175331821
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
2,3-dihydroxybutanedioic acid;2-methoxyaniline
CID 175318404

Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxy-2,3-dihydroxypropanoyl)oxybenzoic acid?
The IUPAC name of 2-(3-carboxy-2,3-dihydroxypropanoyl)oxybenzoic acid (CID 54194776) is 2-(3-carboxy-2,3-dihydroxypropanoyl)oxybenzoic acid.
What is the SMILES notation for 2-(3-carboxy-2,3-dihydroxypropanoyl)oxybenzoic acid?
The canonical SMILES for 2-(3-carboxy-2,3-dihydroxypropanoyl)oxybenzoic acid is O=C(O)c1ccccc1OC(=O)C(O)C(O)C(=O)O.
What is the InChIKey of 2-(3-carboxy-2,3-dihydroxypropanoyl)oxybenzoic acid?
The InChIKey is PLAMNVDIHJJKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O8/c12-7(10(16)17)8(13)11(18)19-6-4-2-1-3-5(6)9(14)15/h1-4,7-8,12-13H,(H,14,15)(H,16,17).
What are the key properties of 2-(3-carboxy-2,3-dihydroxypropanoyl)oxybenzoic acid?
2-(3-carboxy-2,3-dihydroxypropanoyl)oxybenzoic acid has a molecular weight of 270.19 g/mol, XLogP of -0.90, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxy-2,3-dihydroxypropanoyl)oxybenzoic acid is sourced from PubChem (CID 54194776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).