pent-4-enyl 2,2,2-trichloroacetate

C7H9Cl3O2 — CID 527602

IUPACpent-4-enyl 2,2,2-trichloroacetate
SMILESC=CCCCOC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H9Cl3O2/c1-2-3-4-5-12-6(11)7(8,9)10/h2H,1,3-5H2
InChIKeyWMVZSMAZWDFZPH-UHFFFAOYSA-N
MW231.51 g/mol
LogP2.87
Rot. Bonds4

About pent-4-enyl 2,2,2-trichloroacetate

pent-4-enyl 2,2,2-trichloroacetate (PubChem CID 527602) has the molecular formula C7H9Cl3O2 and a molecular weight of 231.51 g/mol. Its IUPAC name is pent-4-enyl 2,2,2-trichloroacetate.

Molecular Properties

Compound Namepent-4-enyl 2,2,2-trichloroacetate
PubChem CID527602
Molecular FormulaC7H9Cl3O2
Molecular Weight231.51 g/mol
Exact Mass229.97
IUPAC Namepent-4-enyl 2,2,2-trichloroacetate
SMILESC=CCCCOC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H9Cl3O2/c1-2-3-4-5-12-6(11)7(8,9)10/h2H,1,3-5H2
InChIKeyWMVZSMAZWDFZPH-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.51
LogP ≤ 52.87
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 pent-4-enyl 2,2,2-trichloroacetate?
The IUPAC name of pent-4-enyl 2,2,2-trichloroacetate (CID 527602) is pent-4-enyl 2,2,2-trichloroacetate.
What is the SMILES notation for pent-4-enyl 2,2,2-trichloroacetate?
The canonical SMILES for pent-4-enyl 2,2,2-trichloroacetate is C=CCCCOC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of pent-4-enyl 2,2,2-trichloroacetate?
The InChIKey is WMVZSMAZWDFZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl3O2/c1-2-3-4-5-12-6(11)7(8,9)10/h2H,1,3-5H2.
What are the key properties of pent-4-enyl 2,2,2-trichloroacetate?
pent-4-enyl 2,2,2-trichloroacetate has a molecular weight of 231.51 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl 2,2,2-trichloroacetate is sourced from PubChem (CID 527602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).