4-(3-carboxypropanoyloxy)benzoic acid

C11H10O6 — CID 71361124

IUPAC4-(3-carboxypropanoyloxy)benzoic acid
SMILESO=C(O)CCC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H10O6/c12-9(13)5-6-10(14)17-8-3-1-7(2-4-8)11(15)16/h1-4H,5-6H2,(H,12,13)(H,15,16)
InChIKeyNHNMHQPPPYPHEQ-UHFFFAOYSA-N
MW238.19 g/mol
LogP1.15
Rot. Bonds5

About 4-(3-carboxypropanoyloxy)benzoic acid

4-(3-carboxypropanoyloxy)benzoic acid (PubChem CID 71361124) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is 4-(3-carboxypropanoyloxy)benzoic acid.

Molecular Properties

Compound Name4-(3-carboxypropanoyloxy)benzoic acid
PubChem CID71361124
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name4-(3-carboxypropanoyloxy)benzoic acid
SMILESO=C(O)CCC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H10O6/c12-9(13)5-6-10(14)17-8-3-1-7(2-4-8)11(15)16/h1-4H,5-6H2,(H,12,13)(H,15,16)
InChIKeyNHNMHQPPPYPHEQ-UHFFFAOYSA-N
XLogP1.15
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854970
4-(4-carbamoylphenoxy)-4-oxobutanoic acid
CID 141195001
4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 54387811
4-(2-carboxyacetyl)oxybenzoic acid
CID 101129082
4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid
CID 57061143
4-pentanoyloxybenzoic acid
CID 22756882
4-(4-formylphenoxy)-4-oxobutanoic acid
CID 71362683
4-hexanoyloxybenzoic acid;hydrochloride
CID 70518034
4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid
CID 88551533
4-oxo-4-pyridin-4-yloxybutanoic acid
CID 150022305
4-oxo-4-[4-(4-prop-2-enoxybenzoyl)oxyphenoxy]butanoic acid
CID 19348973
sodium;4-decanoyloxybenzoic acid;hydride
CID 173068034

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxypropanoyloxy)benzoic acid?
The IUPAC name of 4-(3-carboxypropanoyloxy)benzoic acid (CID 71361124) is 4-(3-carboxypropanoyloxy)benzoic acid.
What is the SMILES notation for 4-(3-carboxypropanoyloxy)benzoic acid?
The canonical SMILES for 4-(3-carboxypropanoyloxy)benzoic acid is O=C(O)CCC(=O)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3-carboxypropanoyloxy)benzoic acid?
The InChIKey is NHNMHQPPPYPHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6/c12-9(13)5-6-10(14)17-8-3-1-7(2-4-8)11(15)16/h1-4H,5-6H2,(H,12,13)(H,15,16).
What are the key properties of 4-(3-carboxypropanoyloxy)benzoic acid?
4-(3-carboxypropanoyloxy)benzoic acid has a molecular weight of 238.19 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxypropanoyloxy)benzoic acid is sourced from PubChem (CID 71361124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).