[5-ethoxy-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate

C14H21F5O4 — CID 118912377

IUPAC[5-ethoxy-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
SMILESCCOC1(C(F)(F)F)OCC(C)(OC(=O)C(C)(C)CC)C1(F)F
InChIInChI=1S/C14H21F5O4/c1-6-10(3,4)9(20)23-11(5)8-22-13(21-7-2,12(11,15)16)14(17,18)19/h6-8H2,1-5H3
InChIKeyDCXNMBZIJHVSMP-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.69
Rot. Bonds5

About [5-ethoxy-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate

[5-ethoxy-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate (PubChem CID 118912377) has the molecular formula C14H21F5O4 and a molecular weight of 348.31 g/mol. Its IUPAC name is [5-ethoxy-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[5-ethoxy-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
PubChem CID118912377
Molecular FormulaC14H21F5O4
Molecular Weight348.31 g/mol
Exact Mass348.14
IUPAC Name[5-ethoxy-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
SMILESCCOC1(C(F)(F)F)OCC(C)(OC(=O)C(C)(C)CC)C1(F)F
InChIInChI=1S/C14H21F5O4/c1-6-10(3,4)9(20)23-11(5)8-22-13(21-7-2,12(11,15)16)14(17,18)19/h6-8H2,1-5H3
InChIKeyDCXNMBZIJHVSMP-UHFFFAOYSA-N
XLogP3.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-ethoxy-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The IUPAC name of [5-ethoxy-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate (CID 118912377) is [5-ethoxy-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [5-ethoxy-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [5-ethoxy-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate is CCOC1(C(F)(F)F)OCC(C)(OC(=O)C(C)(C)CC)C1(F)F.
What is the InChIKey of [5-ethoxy-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The InChIKey is DCXNMBZIJHVSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F5O4/c1-6-10(3,4)9(20)23-11(5)8-22-13(21-7-2,12(11,15)16)14(17,18)19/h6-8H2,1-5H3.
What are the key properties of [5-ethoxy-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
[5-ethoxy-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate has a molecular weight of 348.31 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxy-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 118912377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).