3-chloro-2-ethenyl-2-hydroxybut-3-enoic acid

C6H7ClO3 — CID 146319231

IUPAC3-chloro-2-ethenyl-2-hydroxybut-3-enoic acid
SMILESC=CC(O)(C(=C)Cl)C(=O)O
InChIInChI=1S/C6H7ClO3/c1-3-6(10,4(2)7)5(8)9/h3,10H,1-2H2,(H,8,9)
InChIKeyHHXDEWRQQLEILW-UHFFFAOYSA-N
MW162.57 g/mol
LogP0.74
Rot. Bonds3

About 3-chloro-2-ethenyl-2-hydroxybut-3-enoic acid

3-chloro-2-ethenyl-2-hydroxybut-3-enoic acid (PubChem CID 146319231) has the molecular formula C6H7ClO3 and a molecular weight of 162.57 g/mol. Its IUPAC name is 3-chloro-2-ethenyl-2-hydroxybut-3-enoic acid.

Molecular Properties

Compound Name3-chloro-2-ethenyl-2-hydroxybut-3-enoic acid
PubChem CID146319231
Molecular FormulaC6H7ClO3
Molecular Weight162.57 g/mol
Exact Mass162.01
IUPAC Name3-chloro-2-ethenyl-2-hydroxybut-3-enoic acid
SMILESC=CC(O)(C(=C)Cl)C(=O)O
InChIInChI=1S/C6H7ClO3/c1-3-6(10,4(2)7)5(8)9/h3,10H,1-2H2,(H,8,9)
InChIKeyHHXDEWRQQLEILW-UHFFFAOYSA-N
XLogP0.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.57
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-2-ethenyl-2-hydroxybut-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-hydroxy-2-methylbut-3-enoic acid
CID 11205735
prop-2-enoic acid;2,2,2-trichloroacetic acid
CID 3054261
2-ethenyl-2-methylbut-3-enoic acid
CID 54134435
2-amino-2-ethenylpropanedioic acid
CID 55285950
acetic acid;2-chlorobuta-1,3-diene
CID 87071838
2-bromo-2-ethenylpropanedioic acid
CID 87926855
carbonochloridic acid;prop-2-enoic acid
CID 159375670
hypochlorous acid;prop-2-enoyl fluoride
CID 175192518
(2R)-2-(bromomethyl)-2-hydroxybut-3-enoic acid
CID 156876144
1,1,2-trichloroprop-2-en-1-ol
CID 21122566
prop-2-enoyl chloride
CID 23168843
acetic acid;chloroethene;ethene
CID 88762301

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-ethenyl-2-hydroxybut-3-enoic acid?
The IUPAC name of 3-chloro-2-ethenyl-2-hydroxybut-3-enoic acid (CID 146319231) is 3-chloro-2-ethenyl-2-hydroxybut-3-enoic acid.
What is the SMILES notation for 3-chloro-2-ethenyl-2-hydroxybut-3-enoic acid?
The canonical SMILES for 3-chloro-2-ethenyl-2-hydroxybut-3-enoic acid is C=CC(O)(C(=C)Cl)C(=O)O.
What is the InChIKey of 3-chloro-2-ethenyl-2-hydroxybut-3-enoic acid?
The InChIKey is HHXDEWRQQLEILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO3/c1-3-6(10,4(2)7)5(8)9/h3,10H,1-2H2,(H,8,9).
What are the key properties of 3-chloro-2-ethenyl-2-hydroxybut-3-enoic acid?
3-chloro-2-ethenyl-2-hydroxybut-3-enoic acid has a molecular weight of 162.57 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-ethenyl-2-hydroxybut-3-enoic acid is sourced from PubChem (CID 146319231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).