2,2,2-trichloroethyl (Z)-2-methyl-6-(2-methylpropanoyloxy)hex-4-enoate

C13H19Cl3O4 — CID 138495363

IUPAC2,2,2-trichloroethyl (Z)-2-methyl-6-(2-methylpropanoyloxy)hex-4-enoate
SMILESCC(C)C(=O)OC/C=C\CC(C)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C13H19Cl3O4/c1-9(2)11(17)19-7-5-4-6-10(3)12(18)20-8-13(14,15)16/h4-5,9-10H,6-8H2,1-3H3/b5-4-
InChIKeyCOJOXRVXFHZQLO-PLNGDYQASA-N
MW345.65 g/mol
LogP3.68
Rot. Bonds7

About 2,2,2-trichloroethyl (Z)-2-methyl-6-(2-methylpropanoyloxy)hex-4-enoate

2,2,2-trichloroethyl (Z)-2-methyl-6-(2-methylpropanoyloxy)hex-4-enoate (PubChem CID 138495363) has the molecular formula C13H19Cl3O4 and a molecular weight of 345.65 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (Z)-2-methyl-6-(2-methylpropanoyloxy)hex-4-enoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (Z)-2-methyl-6-(2-methylpropanoyloxy)hex-4-enoate
PubChem CID138495363
Molecular FormulaC13H19Cl3O4
Molecular Weight345.65 g/mol
Exact Mass344.03
IUPAC Name2,2,2-trichloroethyl (Z)-2-methyl-6-(2-methylpropanoyloxy)hex-4-enoate
SMILESCC(C)C(=O)OC/C=C\CC(C)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C13H19Cl3O4/c1-9(2)11(17)19-7-5-4-6-10(3)12(18)20-8-13(14,15)16/h4-5,9-10H,6-8H2,1-3H3/b5-4-
InChIKeyCOJOXRVXFHZQLO-PLNGDYQASA-N
XLogP3.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.65
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (Z)-2-methyl-6-(2-methylpropanoyloxy)hex-4-enoate?
The IUPAC name of 2,2,2-trichloroethyl (Z)-2-methyl-6-(2-methylpropanoyloxy)hex-4-enoate (CID 138495363) is 2,2,2-trichloroethyl (Z)-2-methyl-6-(2-methylpropanoyloxy)hex-4-enoate.
What is the SMILES notation for 2,2,2-trichloroethyl (Z)-2-methyl-6-(2-methylpropanoyloxy)hex-4-enoate?
The canonical SMILES for 2,2,2-trichloroethyl (Z)-2-methyl-6-(2-methylpropanoyloxy)hex-4-enoate is CC(C)C(=O)OC/C=C\CC(C)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (Z)-2-methyl-6-(2-methylpropanoyloxy)hex-4-enoate?
The InChIKey is COJOXRVXFHZQLO-PLNGDYQASA-N. The full InChI is InChI=1S/C13H19Cl3O4/c1-9(2)11(17)19-7-5-4-6-10(3)12(18)20-8-13(14,15)16/h4-5,9-10H,6-8H2,1-3H3/b5-4-.
What are the key properties of 2,2,2-trichloroethyl (Z)-2-methyl-6-(2-methylpropanoyloxy)hex-4-enoate?
2,2,2-trichloroethyl (Z)-2-methyl-6-(2-methylpropanoyloxy)hex-4-enoate has a molecular weight of 345.65 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (Z)-2-methyl-6-(2-methylpropanoyloxy)hex-4-enoate is sourced from PubChem (CID 138495363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).