ethyl 4-chloro-3-hydroxybut-3-enoate

C6H9ClO3 — CID 173003599

IUPACethyl 4-chloro-3-hydroxybut-3-enoate
SMILESCCOC(=O)CC(O)=CCl
InChIInChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h4,8H,2-3H2,1H3
InChIKeyAHSZNTJQAVJZGF-UHFFFAOYSA-N
MW164.59 g/mol
LogP1.58
Rot. Bonds3

About ethyl 4-chloro-3-hydroxybut-3-enoate

ethyl 4-chloro-3-hydroxybut-3-enoate (PubChem CID 173003599) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is ethyl 4-chloro-3-hydroxybut-3-enoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-hydroxybut-3-enoate
PubChem CID173003599
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Nameethyl 4-chloro-3-hydroxybut-3-enoate
SMILESCCOC(=O)CC(O)=CCl
InChIInChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h4,8H,2-3H2,1H3
InChIKeyAHSZNTJQAVJZGF-UHFFFAOYSA-N
XLogP1.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze ethyl 4-chloro-3-hydroxybut-3-enoate 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

ethyl (E)-3,4-dichlorobut-3-enoate
CID 165347749
butane;diethyl propanedioate
CID 87110467
copper diethyl (E)-3-hydroxypent-2-enedioate
CID 54713012
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838
potassium;diethyl propanedioate;sulfanide
CID 159289328
diethyl (Z)-3,6-dioxooct-4-enedioate
CID 141136396
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-hydroxybut-3-enoate?
The IUPAC name of ethyl 4-chloro-3-hydroxybut-3-enoate (CID 173003599) is ethyl 4-chloro-3-hydroxybut-3-enoate.
What is the SMILES notation for ethyl 4-chloro-3-hydroxybut-3-enoate?
The canonical SMILES for ethyl 4-chloro-3-hydroxybut-3-enoate is CCOC(=O)CC(O)=CCl.
What is the InChIKey of ethyl 4-chloro-3-hydroxybut-3-enoate?
The InChIKey is AHSZNTJQAVJZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h4,8H,2-3H2,1H3.
What are the key properties of ethyl 4-chloro-3-hydroxybut-3-enoate?
ethyl 4-chloro-3-hydroxybut-3-enoate has a molecular weight of 164.59 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-hydroxybut-3-enoate is sourced from PubChem (CID 173003599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).