4-(3-carboxybut-3-enoyl)benzoic acid

C12H10O5 — CID 12052014

IUPAC4-(3-carboxybut-3-enoyl)benzoic acid
SMILESC=C(CC(=O)c1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C12H10O5/c1-7(11(14)15)6-10(13)8-2-4-9(5-3-8)12(16)17/h2-5H,1,6H2,(H,14,15)(H,16,17)
InChIKeyOOWCWKIODMQIFL-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.60
Rot. Bonds5

About 4-(3-carboxybut-3-enoyl)benzoic acid

4-(3-carboxybut-3-enoyl)benzoic acid (PubChem CID 12052014) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is 4-(3-carboxybut-3-enoyl)benzoic acid.

Molecular Properties

Compound Name4-(3-carboxybut-3-enoyl)benzoic acid
PubChem CID12052014
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name4-(3-carboxybut-3-enoyl)benzoic acid
SMILESC=C(CC(=O)c1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C12H10O5/c1-7(11(14)15)6-10(13)8-2-4-9(5-3-8)12(16)17/h2-5H,1,6H2,(H,14,15)(H,16,17)
InChIKeyOOWCWKIODMQIFL-UHFFFAOYSA-N
XLogP1.60
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxybut-3-enoyl)benzoic acid?
The IUPAC name of 4-(3-carboxybut-3-enoyl)benzoic acid (CID 12052014) is 4-(3-carboxybut-3-enoyl)benzoic acid.
What is the SMILES notation for 4-(3-carboxybut-3-enoyl)benzoic acid?
The canonical SMILES for 4-(3-carboxybut-3-enoyl)benzoic acid is C=C(CC(=O)c1ccc(C(=O)O)cc1)C(=O)O.
What is the InChIKey of 4-(3-carboxybut-3-enoyl)benzoic acid?
The InChIKey is OOWCWKIODMQIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c1-7(11(14)15)6-10(13)8-2-4-9(5-3-8)12(16)17/h2-5H,1,6H2,(H,14,15)(H,16,17).
What are the key properties of 4-(3-carboxybut-3-enoyl)benzoic acid?
4-(3-carboxybut-3-enoyl)benzoic acid has a molecular weight of 234.21 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxybut-3-enoyl)benzoic acid is sourced from PubChem (CID 12052014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).