butyl 2-chloroacetate

C6H11ClO2 — CID 11530

IUPACbutyl 2-chloroacetate
SMILESCCCCOC(=O)CCl
InChIInChI=1S/C6H11ClO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3
InChIKeyYJRGMUWRPCPLNH-UHFFFAOYSA-N
MW150.60 g/mol
LogP1.57
Rot. Bonds4

About butyl 2-chloroacetate

butyl 2-chloroacetate (PubChem CID 11530) has the molecular formula C6H11ClO2 and a molecular weight of 150.60 g/mol. Its IUPAC name is butyl 2-chloroacetate.

Molecular Properties

Compound Namebutyl 2-chloroacetate
PubChem CID11530
Molecular FormulaC6H11ClO2
Molecular Weight150.60 g/mol
Exact Mass150.04
IUPAC Namebutyl 2-chloroacetate
SMILESCCCCOC(=O)CCl
InChIInChI=1S/C6H11ClO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3
InChIKeyYJRGMUWRPCPLNH-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-chloroacetate?
The IUPAC name of butyl 2-chloroacetate (CID 11530) is butyl 2-chloroacetate.
What is the SMILES notation for butyl 2-chloroacetate?
The canonical SMILES for butyl 2-chloroacetate is CCCCOC(=O)CCl.
What is the InChIKey of butyl 2-chloroacetate?
The InChIKey is YJRGMUWRPCPLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3.
What are the key properties of butyl 2-chloroacetate?
butyl 2-chloroacetate 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 butyl 2-chloroacetate is sourced from PubChem (CID 11530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).