ethyl 4-chlorobutanoate

C6H11ClO2 — CID 18474

IUPACethyl 4-chlorobutanoate
SMILESCCOC(=O)CCCCl
InChIInChI=1S/C6H11ClO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3
InChIKeyOPXNFHAILOHHFO-UHFFFAOYSA-N
MW150.60 g/mol
LogP1.57
Rot. Bonds4

About ethyl 4-chlorobutanoate

ethyl 4-chlorobutanoate (PubChem CID 18474) has the molecular formula C6H11ClO2 and a molecular weight of 150.60 g/mol. Its IUPAC name is ethyl 4-chlorobutanoate.

Molecular Properties

Compound Nameethyl 4-chlorobutanoate
PubChem CID18474
Molecular FormulaC6H11ClO2
Molecular Weight150.60 g/mol
Exact Mass150.04
IUPAC Nameethyl 4-chlorobutanoate
SMILESCCOC(=O)CCCCl
InChIInChI=1S/C6H11ClO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3
InChIKeyOPXNFHAILOHHFO-UHFFFAOYSA-N
XLogP1.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.60
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chlorobutanoate?
The IUPAC name of ethyl 4-chlorobutanoate (CID 18474) is ethyl 4-chlorobutanoate.
What is the SMILES notation for ethyl 4-chlorobutanoate?
The canonical SMILES for ethyl 4-chlorobutanoate is CCOC(=O)CCCCl.
What is the InChIKey of ethyl 4-chlorobutanoate?
The InChIKey is OPXNFHAILOHHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3.
What are the key properties of ethyl 4-chlorobutanoate?
ethyl 4-chlorobutanoate has a molecular weight of 150.60 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chlorobutanoate is sourced from PubChem (CID 18474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).