2-(3-carboxypropanoyl)benzoic acid

C11H10O5 — CID 955

IUPAC2-(3-carboxypropanoyl)benzoic acid
SMILESO=C(O)CCC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)
InChIKeyYIVWQNVQRXFZJB-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.43
Rot. Bonds5

About 2-(3-carboxypropanoyl)benzoic acid

2-(3-carboxypropanoyl)benzoic acid (PubChem CID 955) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-(3-carboxypropanoyl)benzoic acid.

Molecular Properties

Compound Name2-(3-carboxypropanoyl)benzoic acid
PubChem CID955
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name2-(3-carboxypropanoyl)benzoic acid
SMILESO=C(O)CCC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)
InChIKeyYIVWQNVQRXFZJB-UHFFFAOYSA-N
XLogP1.43
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxypropanoyl)benzoic acid?
The IUPAC name of 2-(3-carboxypropanoyl)benzoic acid (CID 955) is 2-(3-carboxypropanoyl)benzoic acid.
What is the SMILES notation for 2-(3-carboxypropanoyl)benzoic acid?
The canonical SMILES for 2-(3-carboxypropanoyl)benzoic acid is O=C(O)CCC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(3-carboxypropanoyl)benzoic acid?
The InChIKey is YIVWQNVQRXFZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16).
What are the key properties of 2-(3-carboxypropanoyl)benzoic acid?
2-(3-carboxypropanoyl)benzoic acid has a molecular weight of 222.20 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxypropanoyl)benzoic acid is sourced from PubChem (CID 955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).