prop-2-enyl 4-chlorobutanoate

C7H11ClO2 — CID 527701

IUPACprop-2-enyl 4-chlorobutanoate
SMILESC=CCOC(=O)CCCCl
InChIInChI=1S/C7H11ClO2/c1-2-6-10-7(9)4-3-5-8/h2H,1,3-6H2
InChIKeyNSCJTNOFIYBWFN-UHFFFAOYSA-N
MW162.62 g/mol
LogP1.73
Rot. Bonds5

About prop-2-enyl 4-chlorobutanoate

prop-2-enyl 4-chlorobutanoate (PubChem CID 527701) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is prop-2-enyl 4-chlorobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-chlorobutanoate
PubChem CID527701
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Nameprop-2-enyl 4-chlorobutanoate
SMILESC=CCOC(=O)CCCCl
InChIInChI=1S/C7H11ClO2/c1-2-6-10-7(9)4-3-5-8/h2H,1,3-6H2
InChIKeyNSCJTNOFIYBWFN-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 51.73
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 4-chlorobutanoate?
The IUPAC name of prop-2-enyl 4-chlorobutanoate (CID 527701) is prop-2-enyl 4-chlorobutanoate.
What is the SMILES notation for prop-2-enyl 4-chlorobutanoate?
The canonical SMILES for prop-2-enyl 4-chlorobutanoate is C=CCOC(=O)CCCCl.
What is the InChIKey of prop-2-enyl 4-chlorobutanoate?
The InChIKey is NSCJTNOFIYBWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-2-6-10-7(9)4-3-5-8/h2H,1,3-6H2.
What are the key properties of prop-2-enyl 4-chlorobutanoate?
prop-2-enyl 4-chlorobutanoate has a molecular weight of 162.62 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-chlorobutanoate is sourced from PubChem (CID 527701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).