4-(2-chloro-6-formylphenyl)but-3-enoic acid

C11H9ClO3 — CID 170483449

IUPAC4-(2-chloro-6-formylphenyl)but-3-enoic acid
SMILESO=Cc1cccc(Cl)c1C=CCC(=O)O
InChIInChI=1S/C11H9ClO3/c12-10-5-1-3-8(7-13)9(10)4-2-6-11(14)15/h1-5,7H,6H2,(H,14,15)
InChIKeyGZQNUXHRYMPMEQ-UHFFFAOYSA-N
MW224.64 g/mol
LogP2.64
Rot. Bonds4

About 4-(2-chloro-6-formylphenyl)but-3-enoic acid

4-(2-chloro-6-formylphenyl)but-3-enoic acid (PubChem CID 170483449) has the molecular formula C11H9ClO3 and a molecular weight of 224.64 g/mol. Its IUPAC name is 4-(2-chloro-6-formylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(2-chloro-6-formylphenyl)but-3-enoic acid
PubChem CID170483449
Molecular FormulaC11H9ClO3
Molecular Weight224.64 g/mol
Exact Mass224.02
IUPAC Name4-(2-chloro-6-formylphenyl)but-3-enoic acid
SMILESO=Cc1cccc(Cl)c1C=CCC(=O)O
InChIInChI=1S/C11H9ClO3/c12-10-5-1-3-8(7-13)9(10)4-2-6-11(14)15/h1-5,7H,6H2,(H,14,15)
InChIKeyGZQNUXHRYMPMEQ-UHFFFAOYSA-N
XLogP2.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-formylphenyl)but-3-enoic acid?
The IUPAC name of 4-(2-chloro-6-formylphenyl)but-3-enoic acid (CID 170483449) is 4-(2-chloro-6-formylphenyl)but-3-enoic acid.
What is the SMILES notation for 4-(2-chloro-6-formylphenyl)but-3-enoic acid?
The canonical SMILES for 4-(2-chloro-6-formylphenyl)but-3-enoic acid is O=Cc1cccc(Cl)c1C=CCC(=O)O.
What is the InChIKey of 4-(2-chloro-6-formylphenyl)but-3-enoic acid?
The InChIKey is GZQNUXHRYMPMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO3/c12-10-5-1-3-8(7-13)9(10)4-2-6-11(14)15/h1-5,7H,6H2,(H,14,15).
What are the key properties of 4-(2-chloro-6-formylphenyl)but-3-enoic acid?
4-(2-chloro-6-formylphenyl)but-3-enoic acid has a molecular weight of 224.64 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-formylphenyl)but-3-enoic acid is sourced from PubChem (CID 170483449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).