2,2,2-trichloroethyl (2Z)-2-(4,4-dimethyloxolan-2-ylidene)-3-ethoxybutanoate

C14H21Cl3O4 — CID 101459176

IUPAC2,2,2-trichloroethyl (2Z)-2-(4,4-dimethyloxolan-2-ylidene)-3-ethoxybutanoate
SMILESCCOC(C)/C(C(=O)OCC(Cl)(Cl)Cl)=C1\CC(C)(C)CO1
InChIInChI=1S/C14H21Cl3O4/c1-5-19-9(2)11(10-6-13(3,4)7-20-10)12(18)21-8-14(15,16)17/h9H,5-8H2,1-4H3/b11-10-
InChIKeyNEBYHLAUARBNGH-KHPPLWFESA-N
MW359.68 g/mol
LogP4.03
Rot. Bonds5

About 2,2,2-trichloroethyl (2Z)-2-(4,4-dimethyloxolan-2-ylidene)-3-ethoxybutanoate

2,2,2-trichloroethyl (2Z)-2-(4,4-dimethyloxolan-2-ylidene)-3-ethoxybutanoate (PubChem CID 101459176) has the molecular formula C14H21Cl3O4 and a molecular weight of 359.68 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (2Z)-2-(4,4-dimethyloxolan-2-ylidene)-3-ethoxybutanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (2Z)-2-(4,4-dimethyloxolan-2-ylidene)-3-ethoxybutanoate
PubChem CID101459176
Molecular FormulaC14H21Cl3O4
Molecular Weight359.68 g/mol
Exact Mass358.05
IUPAC Name2,2,2-trichloroethyl (2Z)-2-(4,4-dimethyloxolan-2-ylidene)-3-ethoxybutanoate
SMILESCCOC(C)/C(C(=O)OCC(Cl)(Cl)Cl)=C1\CC(C)(C)CO1
InChIInChI=1S/C14H21Cl3O4/c1-5-19-9(2)11(10-6-13(3,4)7-20-10)12(18)21-8-14(15,16)17/h9H,5-8H2,1-4H3/b11-10-
InChIKeyNEBYHLAUARBNGH-KHPPLWFESA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.68
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (2Z)-2-(4,4-dimethyloxolan-2-ylidene)-3-ethoxybutanoate?
The IUPAC name of 2,2,2-trichloroethyl (2Z)-2-(4,4-dimethyloxolan-2-ylidene)-3-ethoxybutanoate (CID 101459176) is 2,2,2-trichloroethyl (2Z)-2-(4,4-dimethyloxolan-2-ylidene)-3-ethoxybutanoate.
What is the SMILES notation for 2,2,2-trichloroethyl (2Z)-2-(4,4-dimethyloxolan-2-ylidene)-3-ethoxybutanoate?
The canonical SMILES for 2,2,2-trichloroethyl (2Z)-2-(4,4-dimethyloxolan-2-ylidene)-3-ethoxybutanoate is CCOC(C)/C(C(=O)OCC(Cl)(Cl)Cl)=C1\CC(C)(C)CO1.
What is the InChIKey of 2,2,2-trichloroethyl (2Z)-2-(4,4-dimethyloxolan-2-ylidene)-3-ethoxybutanoate?
The InChIKey is NEBYHLAUARBNGH-KHPPLWFESA-N. The full InChI is InChI=1S/C14H21Cl3O4/c1-5-19-9(2)11(10-6-13(3,4)7-20-10)12(18)21-8-14(15,16)17/h9H,5-8H2,1-4H3/b11-10-.
What are the key properties of 2,2,2-trichloroethyl (2Z)-2-(4,4-dimethyloxolan-2-ylidene)-3-ethoxybutanoate?
2,2,2-trichloroethyl (2Z)-2-(4,4-dimethyloxolan-2-ylidene)-3-ethoxybutanoate has a molecular weight of 359.68 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (2Z)-2-(4,4-dimethyloxolan-2-ylidene)-3-ethoxybutanoate is sourced from PubChem (CID 101459176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).