ethyl 3-butyl-2-oxo-5-[(2,2,2-trichloroacetyl)oxymethyl]oxolane-3-carboxylate

C14H19Cl3O6 — CID 23265257

IUPACethyl 3-butyl-2-oxo-5-[(2,2,2-trichloroacetyl)oxymethyl]oxolane-3-carboxylate
SMILESCCCCC1(C(=O)OCC)CC(COC(=O)C(Cl)(Cl)Cl)OC1=O
InChIInChI=1S/C14H19Cl3O6/c1-3-5-6-13(10(18)21-4-2)7-9(23-11(13)19)8-22-12(20)14(15,16)17/h9H,3-8H2,1-2H3
InChIKeyZVFKACWZQMKGDW-UHFFFAOYSA-N
MW389.66 g/mol
LogP2.95
Rot. Bonds7

About ethyl 3-butyl-2-oxo-5-[(2,2,2-trichloroacetyl)oxymethyl]oxolane-3-carboxylate

ethyl 3-butyl-2-oxo-5-[(2,2,2-trichloroacetyl)oxymethyl]oxolane-3-carboxylate (PubChem CID 23265257) has the molecular formula C14H19Cl3O6 and a molecular weight of 389.66 g/mol. Its IUPAC name is ethyl 3-butyl-2-oxo-5-[(2,2,2-trichloroacetyl)oxymethyl]oxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-butyl-2-oxo-5-[(2,2,2-trichloroacetyl)oxymethyl]oxolane-3-carboxylate
PubChem CID23265257
Molecular FormulaC14H19Cl3O6
Molecular Weight389.66 g/mol
Exact Mass388.02
IUPAC Nameethyl 3-butyl-2-oxo-5-[(2,2,2-trichloroacetyl)oxymethyl]oxolane-3-carboxylate
SMILESCCCCC1(C(=O)OCC)CC(COC(=O)C(Cl)(Cl)Cl)OC1=O
InChIInChI=1S/C14H19Cl3O6/c1-3-5-6-13(10(18)21-4-2)7-9(23-11(13)19)8-22-12(20)14(15,16)17/h9H,3-8H2,1-2H3
InChIKeyZVFKACWZQMKGDW-UHFFFAOYSA-N
XLogP2.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.66
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-2-oxo-3-propyloxolane-3-carboxylate
CID 3637605
ethyl (3R,5R)-5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate
CID 6339316
ethyl 5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate;hydrochloride
CID 128962618
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673
ethyl 5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate
CID 3125315
diethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730024
ethyl (3R,5R)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate
CID 672539
cis-1-O-ethyl 2-O-methyl (1R,2R)-1-butylcyclopropane-1,2-dicarboxylate
CID 10966254
ethyl 3-[3-(2-carbamoylhydrazinyl)but-2-enyl]-5-methyl-2-oxooxolane-3-carboxylate
CID 5098254
ethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid
CID 18318111
ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 129438708
ethyl 1-non-4-ynyl-2-propan-2-ylidenecyclopropane-1-carboxylate
CID 11065707

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-2-oxo-5-[(2,2,2-trichloroacetyl)oxymethyl]oxolane-3-carboxylate?
The IUPAC name of ethyl 3-butyl-2-oxo-5-[(2,2,2-trichloroacetyl)oxymethyl]oxolane-3-carboxylate (CID 23265257) is ethyl 3-butyl-2-oxo-5-[(2,2,2-trichloroacetyl)oxymethyl]oxolane-3-carboxylate.
What is the SMILES notation for ethyl 3-butyl-2-oxo-5-[(2,2,2-trichloroacetyl)oxymethyl]oxolane-3-carboxylate?
The canonical SMILES for ethyl 3-butyl-2-oxo-5-[(2,2,2-trichloroacetyl)oxymethyl]oxolane-3-carboxylate is CCCCC1(C(=O)OCC)CC(COC(=O)C(Cl)(Cl)Cl)OC1=O.
What is the InChIKey of ethyl 3-butyl-2-oxo-5-[(2,2,2-trichloroacetyl)oxymethyl]oxolane-3-carboxylate?
The InChIKey is ZVFKACWZQMKGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl3O6/c1-3-5-6-13(10(18)21-4-2)7-9(23-11(13)19)8-22-12(20)14(15,16)17/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 3-butyl-2-oxo-5-[(2,2,2-trichloroacetyl)oxymethyl]oxolane-3-carboxylate?
ethyl 3-butyl-2-oxo-5-[(2,2,2-trichloroacetyl)oxymethyl]oxolane-3-carboxylate has a molecular weight of 389.66 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-2-oxo-5-[(2,2,2-trichloroacetyl)oxymethyl]oxolane-3-carboxylate is sourced from PubChem (CID 23265257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).