2,2,2-trichloroethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate

C11H13Cl3O3 — CID 102266946

IUPAC2,2,2-trichloroethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
SMILESC=CC[C@]1(C(=O)OCC(Cl)(Cl)Cl)CCCC1=O
InChIInChI=1S/C11H13Cl3O3/c1-2-5-10(6-3-4-8(10)15)9(16)17-7-11(12,13)14/h2H,1,3-7H2/t10-/m0/s1
InChIKeyDIIADDUIUXKFOK-JTQLQIEISA-N
MW299.58 g/mol
LogP3.22
Rot. Bonds4

About 2,2,2-trichloroethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate

2,2,2-trichloroethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate (PubChem CID 102266946) has the molecular formula C11H13Cl3O3 and a molecular weight of 299.58 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
PubChem CID102266946
Molecular FormulaC11H13Cl3O3
Molecular Weight299.58 g/mol
Exact Mass297.99
IUPAC Name2,2,2-trichloroethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
SMILESC=CC[C@]1(C(=O)OCC(Cl)(Cl)Cl)CCCC1=O
InChIInChI=1S/C11H13Cl3O3/c1-2-5-10(6-3-4-8(10)15)9(16)17-7-11(12,13)14/h2H,1,3-7H2/t10-/m0/s1
InChIKeyDIIADDUIUXKFOK-JTQLQIEISA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.58
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate (CID 102266946) is 2,2,2-trichloroethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate is C=CC[C@]1(C(=O)OCC(Cl)(Cl)Cl)CCCC1=O.
What is the InChIKey of 2,2,2-trichloroethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate?
The InChIKey is DIIADDUIUXKFOK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13Cl3O3/c1-2-5-10(6-3-4-8(10)15)9(16)17-7-11(12,13)14/h2H,1,3-7H2/t10-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate?
2,2,2-trichloroethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate has a molecular weight of 299.58 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate is sourced from PubChem (CID 102266946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).