ethyl 2-(trichloromethyl)butanoate

C7H11Cl3O2 — CID 12036452

IUPACethyl 2-(trichloromethyl)butanoate
SMILESCCOC(=O)C(CC)C(Cl)(Cl)Cl
InChIInChI=1S/C7H11Cl3O2/c1-3-5(7(8,9)10)6(11)12-4-2/h5H,3-4H2,1-2H3
InChIKeyJZXVXOYDJCLTSV-UHFFFAOYSA-N
MW233.52 g/mol
LogP2.95
Rot. Bonds3

About ethyl 2-(trichloromethyl)butanoate

ethyl 2-(trichloromethyl)butanoate (PubChem CID 12036452) has the molecular formula C7H11Cl3O2 and a molecular weight of 233.52 g/mol. Its IUPAC name is ethyl 2-(trichloromethyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(trichloromethyl)butanoate
PubChem CID12036452
Molecular FormulaC7H11Cl3O2
Molecular Weight233.52 g/mol
Exact Mass231.98
IUPAC Nameethyl 2-(trichloromethyl)butanoate
SMILESCCOC(=O)C(CC)C(Cl)(Cl)Cl
InChIInChI=1S/C7H11Cl3O2/c1-3-5(7(8,9)10)6(11)12-4-2/h5H,3-4H2,1-2H3
InChIKeyJZXVXOYDJCLTSV-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.52
LogP ≤ 52.95
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 2-(trichloromethyl)butanoate?
The IUPAC name of ethyl 2-(trichloromethyl)butanoate (CID 12036452) is ethyl 2-(trichloromethyl)butanoate.
What is the SMILES notation for ethyl 2-(trichloromethyl)butanoate?
The canonical SMILES for ethyl 2-(trichloromethyl)butanoate is CCOC(=O)C(CC)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl 2-(trichloromethyl)butanoate?
The InChIKey is JZXVXOYDJCLTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl3O2/c1-3-5(7(8,9)10)6(11)12-4-2/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(trichloromethyl)butanoate?
ethyl 2-(trichloromethyl)butanoate has a molecular weight of 233.52 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trichloromethyl)butanoate is sourced from PubChem (CID 12036452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).