but-3-enyl 2,2,2-trichloroacetate

C6H7Cl3O2 — CID 527595

IUPACbut-3-enyl 2,2,2-trichloroacetate
SMILESC=CCCOC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl3O2/c1-2-3-4-11-5(10)6(7,8)9/h2H,1,3-4H2
InChIKeyJNUGOAAJACVGAL-UHFFFAOYSA-N
MW217.48 g/mol
LogP2.48
Rot. Bonds3

About but-3-enyl 2,2,2-trichloroacetate

but-3-enyl 2,2,2-trichloroacetate (PubChem CID 527595) has the molecular formula C6H7Cl3O2 and a molecular weight of 217.48 g/mol. Its IUPAC name is but-3-enyl 2,2,2-trichloroacetate.

Molecular Properties

Compound Namebut-3-enyl 2,2,2-trichloroacetate
PubChem CID527595
Molecular FormulaC6H7Cl3O2
Molecular Weight217.48 g/mol
Exact Mass215.95
IUPAC Namebut-3-enyl 2,2,2-trichloroacetate
SMILESC=CCCOC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl3O2/c1-2-3-4-11-5(10)6(7,8)9/h2H,1,3-4H2
InChIKeyJNUGOAAJACVGAL-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.48
LogP ≤ 52.48
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2,2,2-trichloroacetate?
The IUPAC name of but-3-enyl 2,2,2-trichloroacetate (CID 527595) is but-3-enyl 2,2,2-trichloroacetate.
What is the SMILES notation for but-3-enyl 2,2,2-trichloroacetate?
The canonical SMILES for but-3-enyl 2,2,2-trichloroacetate is C=CCCOC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of but-3-enyl 2,2,2-trichloroacetate?
The InChIKey is JNUGOAAJACVGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl3O2/c1-2-3-4-11-5(10)6(7,8)9/h2H,1,3-4H2.
What are the key properties of but-3-enyl 2,2,2-trichloroacetate?
but-3-enyl 2,2,2-trichloroacetate has a molecular weight of 217.48 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2,2,2-trichloroacetate is sourced from PubChem (CID 527595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).