2-(3-carboxypropoxycarbonyl)benzoic acid

C12H12O6 — CID 53435015

IUPAC2-(3-carboxypropoxycarbonyl)benzoic acid
SMILESO=C(O)CCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H12O6/c13-10(14)6-3-7-18-12(17)9-5-2-1-4-8(9)11(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)
InChIKeyIYTPMLIWBZMBSL-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.41
Rot. Bonds6

About 2-(3-carboxypropoxycarbonyl)benzoic acid

2-(3-carboxypropoxycarbonyl)benzoic acid (PubChem CID 53435015) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 2-(3-carboxypropoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(3-carboxypropoxycarbonyl)benzoic acid
PubChem CID53435015
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name2-(3-carboxypropoxycarbonyl)benzoic acid
SMILESO=C(O)CCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H12O6/c13-10(14)6-3-7-18-12(17)9-5-2-1-4-8(9)11(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)
InChIKeyIYTPMLIWBZMBSL-UHFFFAOYSA-N
XLogP1.41
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxypropoxycarbonyl)benzoic acid?
The IUPAC name of 2-(3-carboxypropoxycarbonyl)benzoic acid (CID 53435015) is 2-(3-carboxypropoxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(3-carboxypropoxycarbonyl)benzoic acid?
The canonical SMILES for 2-(3-carboxypropoxycarbonyl)benzoic acid is O=C(O)CCCOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(3-carboxypropoxycarbonyl)benzoic acid?
The InChIKey is IYTPMLIWBZMBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c13-10(14)6-3-7-18-12(17)9-5-2-1-4-8(9)11(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16).
What are the key properties of 2-(3-carboxypropoxycarbonyl)benzoic acid?
2-(3-carboxypropoxycarbonyl)benzoic acid has a molecular weight of 252.22 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxypropoxycarbonyl)benzoic acid is sourced from PubChem (CID 53435015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).