4-(2-carboxyacetyl)oxybenzoic acid

C10H8O6 — CID 101129082

IUPAC4-(2-carboxyacetyl)oxybenzoic acid
SMILESO=C(O)CC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H8O6/c11-8(12)5-9(13)16-7-3-1-6(2-4-7)10(14)15/h1-4H,5H2,(H,11,12)(H,14,15)
InChIKeyMYXQCBKCWYHBCI-UHFFFAOYSA-N
MW224.17 g/mol
LogP0.76
Rot. Bonds4

About 4-(2-carboxyacetyl)oxybenzoic acid

4-(2-carboxyacetyl)oxybenzoic acid (PubChem CID 101129082) has the molecular formula C10H8O6 and a molecular weight of 224.17 g/mol. Its IUPAC name is 4-(2-carboxyacetyl)oxybenzoic acid.

Molecular Properties

Compound Name4-(2-carboxyacetyl)oxybenzoic acid
PubChem CID101129082
Molecular FormulaC10H8O6
Molecular Weight224.17 g/mol
Exact Mass224.03
IUPAC Name4-(2-carboxyacetyl)oxybenzoic acid
SMILESO=C(O)CC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H8O6/c11-8(12)5-9(13)16-7-3-1-6(2-4-7)10(14)15/h1-4H,5H2,(H,11,12)(H,14,15)
InChIKeyMYXQCBKCWYHBCI-UHFFFAOYSA-N
XLogP0.76
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-carboxypropanoyloxy)benzoic acid
CID 71361124
3-oxo-3-phenoxypropanoic acid
CID 3015801
4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854970
4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid
CID 57061143
4-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxybenzoic acid
CID 57159752
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
4-pentanoyloxybenzoic acid
CID 22756882
4-hexanoyloxybenzoic acid;hydrochloride
CID 70518034
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
3-oxo-3-[4-(prop-2-enoylamino)phenoxy]propanoic acid
CID 163511042
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid
CID 70183021

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyacetyl)oxybenzoic acid?
The IUPAC name of 4-(2-carboxyacetyl)oxybenzoic acid (CID 101129082) is 4-(2-carboxyacetyl)oxybenzoic acid.
What is the SMILES notation for 4-(2-carboxyacetyl)oxybenzoic acid?
The canonical SMILES for 4-(2-carboxyacetyl)oxybenzoic acid is O=C(O)CC(=O)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-carboxyacetyl)oxybenzoic acid?
The InChIKey is MYXQCBKCWYHBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O6/c11-8(12)5-9(13)16-7-3-1-6(2-4-7)10(14)15/h1-4H,5H2,(H,11,12)(H,14,15).
What are the key properties of 4-(2-carboxyacetyl)oxybenzoic acid?
4-(2-carboxyacetyl)oxybenzoic acid has a molecular weight of 224.17 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyacetyl)oxybenzoic acid is sourced from PubChem (CID 101129082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).