prop-2-enyl 3-chloropropanoate

C6H9ClO2 — CID 523729

IUPACprop-2-enyl 3-chloropropanoate
SMILESC=CCOC(=O)CCCl
InChIInChI=1S/C6H9ClO2/c1-2-5-9-6(8)3-4-7/h2H,1,3-5H2
InChIKeyCTPKUPQTROHREC-UHFFFAOYSA-N
MW148.59 g/mol
LogP1.34
Rot. Bonds4

About prop-2-enyl 3-chloropropanoate

prop-2-enyl 3-chloropropanoate (PubChem CID 523729) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is prop-2-enyl 3-chloropropanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-chloropropanoate
PubChem CID523729
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Nameprop-2-enyl 3-chloropropanoate
SMILESC=CCOC(=O)CCCl
InChIInChI=1S/C6H9ClO2/c1-2-5-9-6(8)3-4-7/h2H,1,3-5H2
InChIKeyCTPKUPQTROHREC-UHFFFAOYSA-N
XLogP1.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 prop-2-enyl 3-chloropropanoate?
The IUPAC name of prop-2-enyl 3-chloropropanoate (CID 523729) is prop-2-enyl 3-chloropropanoate.
What is the SMILES notation for prop-2-enyl 3-chloropropanoate?
The canonical SMILES for prop-2-enyl 3-chloropropanoate is C=CCOC(=O)CCCl.
What is the InChIKey of prop-2-enyl 3-chloropropanoate?
The InChIKey is CTPKUPQTROHREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO2/c1-2-5-9-6(8)3-4-7/h2H,1,3-5H2.
What are the key properties of prop-2-enyl 3-chloropropanoate?
prop-2-enyl 3-chloropropanoate has a molecular weight of 148.59 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-chloropropanoate is sourced from PubChem (CID 523729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).