2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate

C15H25F3O4 — CID 58004970

IUPAC2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C15H25F3O4/c1-6-13(2,3)12(20)22-14(4,5)9-7-8-11(19)21-10-15(16,17)18/h6-10H2,1-5H3
InChIKeyGKRFZTPORDAETF-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.02
Rot. Bonds8

About 2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate

2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate (PubChem CID 58004970) has the molecular formula C15H25F3O4 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate
PubChem CID58004970
Molecular FormulaC15H25F3O4
Molecular Weight326.36 g/mol
Exact Mass326.17
IUPAC Name2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C15H25F3O4/c1-6-13(2,3)12(20)22-14(4,5)9-7-8-11(19)21-10-15(16,17)18/h6-10H2,1-5H3
InChIKeyGKRFZTPORDAETF-UHFFFAOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate?
The IUPAC name of 2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate (CID 58004970) is 2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate is CCC(C)(C)C(=O)OC(C)(C)CCCC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate?
The InChIKey is GKRFZTPORDAETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3O4/c1-6-13(2,3)12(20)22-14(4,5)9-7-8-11(19)21-10-15(16,17)18/h6-10H2,1-5H3.
What are the key properties of 2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate?
2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate has a molecular weight of 326.36 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate is sourced from PubChem (CID 58004970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).