4-chlorobutan-2-yl 2-chloroacetate

C6H10Cl2O2 — CID 11521199

IUPAC4-chlorobutan-2-yl 2-chloroacetate
SMILESCC(CCCl)OC(=O)CCl
InChIInChI=1S/C6H10Cl2O2/c1-5(2-3-7)10-6(9)4-8/h5H,2-4H2,1H3
InChIKeyGTCLESIWSAWSMJ-UHFFFAOYSA-N
MW185.05 g/mol
LogP1.79
Rot. Bonds4

About 4-chlorobutan-2-yl 2-chloroacetate

4-chlorobutan-2-yl 2-chloroacetate (PubChem CID 11521199) has the molecular formula C6H10Cl2O2 and a molecular weight of 185.05 g/mol. Its IUPAC name is 4-chlorobutan-2-yl 2-chloroacetate.

Molecular Properties

Compound Name4-chlorobutan-2-yl 2-chloroacetate
PubChem CID11521199
Molecular FormulaC6H10Cl2O2
Molecular Weight185.05 g/mol
Exact Mass184.01
IUPAC Name4-chlorobutan-2-yl 2-chloroacetate
SMILESCC(CCCl)OC(=O)CCl
InChIInChI=1S/C6H10Cl2O2/c1-5(2-3-7)10-6(9)4-8/h5H,2-4H2,1H3
InChIKeyGTCLESIWSAWSMJ-UHFFFAOYSA-N
XLogP1.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.05
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyanopropan-2-yl 2-chloroacetate
CID 14815419
2-(2-chloroacetyl)oxypropyl-trimethylazanium chloride
CID 172729134
2-[2-[2-(2-chloroacetyl)oxypropoxy]propoxy]propyl 2-chloroacetate
CID 118067128
[(1R)-5-chloro-1-di(propan-2-yloxy)phosphorylpentyl] 2-chloroacetate
CID 53355774
butan-2-yl 4-chloro-3-oxobutanoate
CID 21149625
4-chlorobutan-2-yl dihydrogen phosphate
CID 150088716
[(2R)-5-methylhexan-2-yl] propanoate
CID 10877606
1-chloropropan-2-yl 2-fluoroacetate
CID 55303373
1,2,2-trichloroethyl 2-chloroacetate
CID 87348134
3-hexan-2-yloxy-3-oxopropanoic acid
CID 87839274
pentan-2-yl 2-(2-oxo-2-pentan-2-yloxyethoxy)acetate
CID 91691726
[(2R)-1-chloro-3,3-dimethylbutan-2-yl] 2-chloroacetate
CID 10976792

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutan-2-yl 2-chloroacetate?
The IUPAC name of 4-chlorobutan-2-yl 2-chloroacetate (CID 11521199) is 4-chlorobutan-2-yl 2-chloroacetate.
What is the SMILES notation for 4-chlorobutan-2-yl 2-chloroacetate?
The canonical SMILES for 4-chlorobutan-2-yl 2-chloroacetate is CC(CCCl)OC(=O)CCl.
What is the InChIKey of 4-chlorobutan-2-yl 2-chloroacetate?
The InChIKey is GTCLESIWSAWSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl2O2/c1-5(2-3-7)10-6(9)4-8/h5H,2-4H2,1H3.
What are the key properties of 4-chlorobutan-2-yl 2-chloroacetate?
4-chlorobutan-2-yl 2-chloroacetate has a molecular weight of 185.05 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutan-2-yl 2-chloroacetate is sourced from PubChem (CID 11521199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).