2-(2-chloroacetyl)pent-4-enoic acid

C7H9ClO3 — CID 87583717

IUPAC2-(2-chloroacetyl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)C(=O)CCl
InChIInChI=1S/C7H9ClO3/c1-2-3-5(7(10)11)6(9)4-8/h2,5H,1,3-4H2,(H,10,11)
InChIKeyWCRKOOHIDUJNCU-UHFFFAOYSA-N
MW176.60 g/mol
LogP1.07
Rot. Bonds5

About 2-(2-chloroacetyl)pent-4-enoic acid

2-(2-chloroacetyl)pent-4-enoic acid (PubChem CID 87583717) has the molecular formula C7H9ClO3 and a molecular weight of 176.60 g/mol. Its IUPAC name is 2-(2-chloroacetyl)pent-4-enoic acid.

Molecular Properties

Compound Name2-(2-chloroacetyl)pent-4-enoic acid
PubChem CID87583717
Molecular FormulaC7H9ClO3
Molecular Weight176.60 g/mol
Exact Mass176.02
IUPAC Name2-(2-chloroacetyl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)C(=O)CCl
InChIInChI=1S/C7H9ClO3/c1-2-3-5(7(10)11)6(9)4-8/h2,5H,1,3-4H2,(H,10,11)
InChIKeyWCRKOOHIDUJNCU-UHFFFAOYSA-N
XLogP1.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(1-hydroxyethenyl)pent-4-enoic acid
CID 173039321
2-chloropent-4-enoic acid
CID 20540306
lithium;dihydrogen borate;bis(2-prop-2-enylpropanedioic acid)
CID 175964923
2-nitrosopent-4-enoic acid
CID 57318320
2-(1-hydroxyethyl)pent-4-enoic acid
CID 18940262
2-hepta-1,6-dien-4-ylpropanedioic acid
CID 88756063
2-chloroacetic acid;prop-2-en-1-ol
CID 87152736
4-(2-prop-2-enylpent-4-enoylamino)butanoic acid
CID 119352381
2-(2-chloroethyl)-N,N'-bis(prop-2-enyl)propanediamide
CID 126612629
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 53444964
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 56923702
3-hydroxy-2-methylhex-5-enoic acid
CID 174792452

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacetyl)pent-4-enoic acid?
The IUPAC name of 2-(2-chloroacetyl)pent-4-enoic acid (CID 87583717) is 2-(2-chloroacetyl)pent-4-enoic acid.
What is the SMILES notation for 2-(2-chloroacetyl)pent-4-enoic acid?
The canonical SMILES for 2-(2-chloroacetyl)pent-4-enoic acid is C=CCC(C(=O)O)C(=O)CCl.
What is the InChIKey of 2-(2-chloroacetyl)pent-4-enoic acid?
The InChIKey is WCRKOOHIDUJNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO3/c1-2-3-5(7(10)11)6(9)4-8/h2,5H,1,3-4H2,(H,10,11).
What are the key properties of 2-(2-chloroacetyl)pent-4-enoic acid?
2-(2-chloroacetyl)pent-4-enoic acid has a molecular weight of 176.60 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroacetyl)pent-4-enoic acid is sourced from PubChem (CID 87583717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).