but-3-en-2-yl 2,2,2-trichloroacetate

C6H7Cl3O2 — CID 12957223

IUPACbut-3-en-2-yl 2,2,2-trichloroacetate
SMILESC=CC(C)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl3O2/c1-3-4(2)11-5(10)6(7,8)9/h3-4H,1H2,2H3
InChIKeyPBFNOCWYVAGFGI-UHFFFAOYSA-N
MW217.48 g/mol
LogP2.47
Rot. Bonds2

About but-3-en-2-yl 2,2,2-trichloroacetate

but-3-en-2-yl 2,2,2-trichloroacetate (PubChem CID 12957223) has the molecular formula C6H7Cl3O2 and a molecular weight of 217.48 g/mol. Its IUPAC name is but-3-en-2-yl 2,2,2-trichloroacetate.

Molecular Properties

Compound Namebut-3-en-2-yl 2,2,2-trichloroacetate
PubChem CID12957223
Molecular FormulaC6H7Cl3O2
Molecular Weight217.48 g/mol
Exact Mass215.95
IUPAC Namebut-3-en-2-yl 2,2,2-trichloroacetate
SMILESC=CC(C)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl3O2/c1-3-4(2)11-5(10)6(7,8)9/h3-4H,1H2,2H3
InChIKeyPBFNOCWYVAGFGI-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.48
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-en-2-yl 2,2,2-trichloroacetate?
The IUPAC name of but-3-en-2-yl 2,2,2-trichloroacetate (CID 12957223) is but-3-en-2-yl 2,2,2-trichloroacetate.
What is the SMILES notation for but-3-en-2-yl 2,2,2-trichloroacetate?
The canonical SMILES for but-3-en-2-yl 2,2,2-trichloroacetate is C=CC(C)OC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of but-3-en-2-yl 2,2,2-trichloroacetate?
The InChIKey is PBFNOCWYVAGFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl3O2/c1-3-4(2)11-5(10)6(7,8)9/h3-4H,1H2,2H3.
What are the key properties of but-3-en-2-yl 2,2,2-trichloroacetate?
but-3-en-2-yl 2,2,2-trichloroacetate has a molecular weight of 217.48 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-yl 2,2,2-trichloroacetate is sourced from PubChem (CID 12957223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).