2,2,2-trichloroethyl 2-ethylpent-4-enoate

C9H13Cl3O2 — CID 123654086

IUPAC2,2,2-trichloroethyl 2-ethylpent-4-enoate
SMILESC=CCC(CC)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C9H13Cl3O2/c1-3-5-7(4-2)8(13)14-6-9(10,11)12/h3,7H,1,4-6H2,2H3
InChIKeyIDJYPZSYPBFTRZ-UHFFFAOYSA-N
MW259.56 g/mol
LogP3.50
Rot. Bonds5

About 2,2,2-trichloroethyl 2-ethylpent-4-enoate

2,2,2-trichloroethyl 2-ethylpent-4-enoate (PubChem CID 123654086) has the molecular formula C9H13Cl3O2 and a molecular weight of 259.56 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-ethylpent-4-enoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-ethylpent-4-enoate
PubChem CID123654086
Molecular FormulaC9H13Cl3O2
Molecular Weight259.56 g/mol
Exact Mass258.00
IUPAC Name2,2,2-trichloroethyl 2-ethylpent-4-enoate
SMILESC=CCC(CC)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C9H13Cl3O2/c1-3-5-7(4-2)8(13)14-6-9(10,11)12/h3,7H,1,4-6H2,2H3
InChIKeyIDJYPZSYPBFTRZ-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.56
LogP ≤ 53.50
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 2,2,2-trichloroethyl 2-ethylpent-4-enoate?
The IUPAC name of 2,2,2-trichloroethyl 2-ethylpent-4-enoate (CID 123654086) is 2,2,2-trichloroethyl 2-ethylpent-4-enoate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-ethylpent-4-enoate?
The canonical SMILES for 2,2,2-trichloroethyl 2-ethylpent-4-enoate is C=CCC(CC)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 2-ethylpent-4-enoate?
The InChIKey is IDJYPZSYPBFTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl3O2/c1-3-5-7(4-2)8(13)14-6-9(10,11)12/h3,7H,1,4-6H2,2H3.
What are the key properties of 2,2,2-trichloroethyl 2-ethylpent-4-enoate?
2,2,2-trichloroethyl 2-ethylpent-4-enoate has a molecular weight of 259.56 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-ethylpent-4-enoate is sourced from PubChem (CID 123654086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).