2-chloroethyl [(Z)-4-hydroxybut-2-enyl] carbonate

C7H11ClO4 — CID 87406637

IUPAC2-chloroethyl [(Z)-4-hydroxybut-2-enyl] carbonate
SMILESO=C(OC/C=C\CO)OCCCl
InChIInChI=1S/C7H11ClO4/c8-3-6-12-7(10)11-5-2-1-4-9/h1-2,9H,3-6H2/b2-1-
InChIKeyJPLFMNUXUVYPBQ-UPHRSURJSA-N
MW194.61 g/mol
LogP0.93
Rot. Bonds5

About 2-chloroethyl [(Z)-4-hydroxybut-2-enyl] carbonate

2-chloroethyl [(Z)-4-hydroxybut-2-enyl] carbonate (PubChem CID 87406637) has the molecular formula C7H11ClO4 and a molecular weight of 194.61 g/mol. Its IUPAC name is 2-chloroethyl [(Z)-4-hydroxybut-2-enyl] carbonate.

Molecular Properties

Compound Name2-chloroethyl [(Z)-4-hydroxybut-2-enyl] carbonate
PubChem CID87406637
Molecular FormulaC7H11ClO4
Molecular Weight194.61 g/mol
Exact Mass194.03
IUPAC Name2-chloroethyl [(Z)-4-hydroxybut-2-enyl] carbonate
SMILESO=C(OC/C=C\CO)OCCCl
InChIInChI=1S/C7H11ClO4/c8-3-6-12-7(10)11-5-2-1-4-9/h1-2,9H,3-6H2/b2-1-
InChIKeyJPLFMNUXUVYPBQ-UPHRSURJSA-N
XLogP0.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.61
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloroethyl [(Z)-4-hydroxybut-2-enyl] carbonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl [(Z)-4-hydroxybut-2-enyl] carbonate?
The IUPAC name of 2-chloroethyl [(Z)-4-hydroxybut-2-enyl] carbonate (CID 87406637) is 2-chloroethyl [(Z)-4-hydroxybut-2-enyl] carbonate.
What is the SMILES notation for 2-chloroethyl [(Z)-4-hydroxybut-2-enyl] carbonate?
The canonical SMILES for 2-chloroethyl [(Z)-4-hydroxybut-2-enyl] carbonate is O=C(OC/C=C\CO)OCCCl.
What is the InChIKey of 2-chloroethyl [(Z)-4-hydroxybut-2-enyl] carbonate?
The InChIKey is JPLFMNUXUVYPBQ-UPHRSURJSA-N. The full InChI is InChI=1S/C7H11ClO4/c8-3-6-12-7(10)11-5-2-1-4-9/h1-2,9H,3-6H2/b2-1-.
What are the key properties of 2-chloroethyl [(Z)-4-hydroxybut-2-enyl] carbonate?
2-chloroethyl [(Z)-4-hydroxybut-2-enyl] carbonate has a molecular weight of 194.61 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl [(Z)-4-hydroxybut-2-enyl] carbonate is sourced from PubChem (CID 87406637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).