1-chlorobutan-2-yl acetate

C6H11ClO2 — CID 12575174

IUPAC1-chlorobutan-2-yl acetate
SMILESCCC(CCl)OC(C)=O
InChIInChI=1S/C6H11ClO2/c1-3-6(4-7)9-5(2)8/h6H,3-4H2,1-2H3
InChIKeyBDJGYTSGRLSRRG-UHFFFAOYSA-N
MW150.60 g/mol
LogP1.57
Rot. Bonds3

About 1-chlorobutan-2-yl acetate

1-chlorobutan-2-yl acetate (PubChem CID 12575174) has the molecular formula C6H11ClO2 and a molecular weight of 150.60 g/mol. Its IUPAC name is 1-chlorobutan-2-yl acetate.

Molecular Properties

Compound Name1-chlorobutan-2-yl acetate
PubChem CID12575174
Molecular FormulaC6H11ClO2
Molecular Weight150.60 g/mol
Exact Mass150.04
IUPAC Name1-chlorobutan-2-yl acetate
SMILESCCC(CCl)OC(C)=O
InChIInChI=1S/C6H11ClO2/c1-3-6(4-7)9-5(2)8/h6H,3-4H2,1-2H3
InChIKeyBDJGYTSGRLSRRG-UHFFFAOYSA-N
XLogP1.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 1-chlorobutan-2-yl acetate?
The IUPAC name of 1-chlorobutan-2-yl acetate (CID 12575174) is 1-chlorobutan-2-yl acetate.
What is the SMILES notation for 1-chlorobutan-2-yl acetate?
The canonical SMILES for 1-chlorobutan-2-yl acetate is CCC(CCl)OC(C)=O.
What is the InChIKey of 1-chlorobutan-2-yl acetate?
The InChIKey is BDJGYTSGRLSRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO2/c1-3-6(4-7)9-5(2)8/h6H,3-4H2,1-2H3.
What are the key properties of 1-chlorobutan-2-yl acetate?
1-chlorobutan-2-yl acetate has a molecular weight of 150.60 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobutan-2-yl acetate is sourced from PubChem (CID 12575174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).