2-chloropent-4-enoic acid

C5H7ClO2 — CID 20540306

IUPAC2-chloropent-4-enoic acid
SMILESC=CCC(Cl)C(=O)O
InChIInChI=1S/C5H7ClO2/c1-2-3-4(6)5(7)8/h2,4H,1,3H2,(H,7,8)
InChIKeyMRNJHZMMKIFBAV-UHFFFAOYSA-N
MW134.56 g/mol
LogP1.25
Rot. Bonds3

About 2-chloropent-4-enoic acid

2-chloropent-4-enoic acid (PubChem CID 20540306) has the molecular formula C5H7ClO2 and a molecular weight of 134.56 g/mol. Its IUPAC name is 2-chloropent-4-enoic acid.

Molecular Properties

Compound Name2-chloropent-4-enoic acid
PubChem CID20540306
Molecular FormulaC5H7ClO2
Molecular Weight134.56 g/mol
Exact Mass134.01
IUPAC Name2-chloropent-4-enoic acid
SMILESC=CCC(Cl)C(=O)O
InChIInChI=1S/C5H7ClO2/c1-2-3-4(6)5(7)8/h2,4H,1,3H2,(H,7,8)
InChIKeyMRNJHZMMKIFBAV-UHFFFAOYSA-N
XLogP1.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.56
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloropent-4-enoic acid?
The IUPAC name of 2-chloropent-4-enoic acid (CID 20540306) is 2-chloropent-4-enoic acid.
What is the SMILES notation for 2-chloropent-4-enoic acid?
The canonical SMILES for 2-chloropent-4-enoic acid is C=CCC(Cl)C(=O)O.
What is the InChIKey of 2-chloropent-4-enoic acid?
The InChIKey is MRNJHZMMKIFBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO2/c1-2-3-4(6)5(7)8/h2,4H,1,3H2,(H,7,8).
What are the key properties of 2-chloropent-4-enoic acid?
2-chloropent-4-enoic acid has a molecular weight of 134.56 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropent-4-enoic acid is sourced from PubChem (CID 20540306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).