4-O-ethyl 3-O-(trichloromethyl) 2,5-diethyloxolane-3,4-dicarboxylate

C13H19Cl3O5 — CID 70933082

IUPAC4-O-ethyl 3-O-(trichloromethyl) 2,5-diethyloxolane-3,4-dicarboxylate
SMILESCCOC(=O)C1C(CC)OC(CC)C1C(=O)OC(Cl)(Cl)Cl
InChIInChI=1S/C13H19Cl3O5/c1-4-7-9(11(17)19-6-3)10(8(5-2)20-7)12(18)21-13(14,15)16/h7-10H,4-6H2,1-3H3
InChIKeyJYLVQZCSIXVMJG-UHFFFAOYSA-N
MW361.65 g/mol
LogP3.24
Rot. Bonds5

About 4-O-ethyl 3-O-(trichloromethyl) 2,5-diethyloxolane-3,4-dicarboxylate

4-O-ethyl 3-O-(trichloromethyl) 2,5-diethyloxolane-3,4-dicarboxylate (PubChem CID 70933082) has the molecular formula C13H19Cl3O5 and a molecular weight of 361.65 g/mol. Its IUPAC name is 4-O-ethyl 3-O-(trichloromethyl) 2,5-diethyloxolane-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 3-O-(trichloromethyl) 2,5-diethyloxolane-3,4-dicarboxylate
PubChem CID70933082
Molecular FormulaC13H19Cl3O5
Molecular Weight361.65 g/mol
Exact Mass360.03
IUPAC Name4-O-ethyl 3-O-(trichloromethyl) 2,5-diethyloxolane-3,4-dicarboxylate
SMILESCCOC(=O)C1C(CC)OC(CC)C1C(=O)OC(Cl)(Cl)Cl
InChIInChI=1S/C13H19Cl3O5/c1-4-7-9(11(17)19-6-3)10(8(5-2)20-7)12(18)21-13(14,15)16/h7-10H,4-6H2,1-3H3
InChIKeyJYLVQZCSIXVMJG-UHFFFAOYSA-N
XLogP3.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.65
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102122255
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
trans-diethyl (1R,2R)-3-(hydroxymethyl)cyclopropane-1,2-dicarboxylate
CID 102308215
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
CID 121013896
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
cis-ethyl (2R,3S)-2,3-bis(bromomethyl)cyclopropane-1-carboxylate
CID 11822694
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
ethyl (1S,2S,3S,4R)-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134980549
cis-diethyl (1R,2S)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylate
CID 71480426
ethyl (1R,2R,5R,6R)-6-hydroxy-5-(hydroxymethyl)-2-methylcyclohex-3-ene-1-carboxylate
CID 15040116
ethyl (1R,2S,3S,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102174206

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 3-O-(trichloromethyl) 2,5-diethyloxolane-3,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 3-O-(trichloromethyl) 2,5-diethyloxolane-3,4-dicarboxylate (CID 70933082) is 4-O-ethyl 3-O-(trichloromethyl) 2,5-diethyloxolane-3,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 3-O-(trichloromethyl) 2,5-diethyloxolane-3,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 3-O-(trichloromethyl) 2,5-diethyloxolane-3,4-dicarboxylate is CCOC(=O)C1C(CC)OC(CC)C1C(=O)OC(Cl)(Cl)Cl.
What is the InChIKey of 4-O-ethyl 3-O-(trichloromethyl) 2,5-diethyloxolane-3,4-dicarboxylate?
The InChIKey is JYLVQZCSIXVMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl3O5/c1-4-7-9(11(17)19-6-3)10(8(5-2)20-7)12(18)21-13(14,15)16/h7-10H,4-6H2,1-3H3.
What are the key properties of 4-O-ethyl 3-O-(trichloromethyl) 2,5-diethyloxolane-3,4-dicarboxylate?
4-O-ethyl 3-O-(trichloromethyl) 2,5-diethyloxolane-3,4-dicarboxylate has a molecular weight of 361.65 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 3-O-(trichloromethyl) 2,5-diethyloxolane-3,4-dicarboxylate is sourced from PubChem (CID 70933082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).