5-O-tert-butyl 1-O-methyl 4-ethyl-2,2-dimethyl-4-(trifluoromethyl)pentanedioate

C15H25F3O4 — CID 59440670

IUPAC5-O-tert-butyl 1-O-methyl 4-ethyl-2,2-dimethyl-4-(trifluoromethyl)pentanedioate
SMILESCCC(CC(C)(C)C(=O)OC)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C15H25F3O4/c1-8-14(15(16,17)18,11(20)22-12(2,3)4)9-13(5,6)10(19)21-7/h8-9H2,1-7H3
InChIKeyFZNUHZTXPRHNAZ-UHFFFAOYSA-N
MW326.35 g/mol
LogP4.00
Rot. Bonds8

About 5-O-tert-butyl 1-O-methyl 4-ethyl-2,2-dimethyl-4-(trifluoromethyl)pentanedioate

5-O-tert-butyl 1-O-methyl 4-ethyl-2,2-dimethyl-4-(trifluoromethyl)pentanedioate (PubChem CID 59440670) has the molecular formula C15H25F3O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl 4-ethyl-2,2-dimethyl-4-(trifluoromethyl)pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-methyl 4-ethyl-2,2-dimethyl-4-(trifluoromethyl)pentanedioate
PubChem CID59440670
Molecular FormulaC15H25F3O4
Molecular Weight326.35 g/mol
Exact Mass326.17
IUPAC Name5-O-tert-butyl 1-O-methyl 4-ethyl-2,2-dimethyl-4-(trifluoromethyl)pentanedioate
SMILESCCC(CC(C)(C)C(=O)OC)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C15H25F3O4/c1-8-14(15(16,17)18,11(20)22-12(2,3)4)9-13(5,6)10(19)21-7/h8-9H2,1-7H3
InChIKeyFZNUHZTXPRHNAZ-UHFFFAOYSA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity421

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Diethyl 3-(3,3,3-trifluoropropyl)pentanedioate
CID 18618096
1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 23390666
1-O-ethyl 5-O-(4,4,4-trifluorobutyl) 2-ethyl-4-methylpentanedioate
CID 57558503
1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) 5-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-4-methylpentanedioate
CID 57944861
2,2,2-Trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate
CID 58004970
2,2,3,3,3-Pentafluoropropyl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate
CID 58004985
2-Ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid
CID 58030966
Bis(2,2,2-trifluoroethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 58383942
1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 58403302
1-O-tert-butyl 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 58472060
5-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 4-ethyl-2,2-dimethylpentanedioate
CID 58472062
4-(2,2-Difluoropropoxycarbonyl)-2,2-dimethylhexanoic acid
CID 58472063

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-methyl 4-ethyl-2,2-dimethyl-4-(trifluoromethyl)pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-methyl 4-ethyl-2,2-dimethyl-4-(trifluoromethyl)pentanedioate (CID 59440670) is 5-O-tert-butyl 1-O-methyl 4-ethyl-2,2-dimethyl-4-(trifluoromethyl)pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-methyl 4-ethyl-2,2-dimethyl-4-(trifluoromethyl)pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-methyl 4-ethyl-2,2-dimethyl-4-(trifluoromethyl)pentanedioate is CCC(CC(C)(C)C(=O)OC)(C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of 5-O-tert-butyl 1-O-methyl 4-ethyl-2,2-dimethyl-4-(trifluoromethyl)pentanedioate?
The InChIKey is FZNUHZTXPRHNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3O4/c1-8-14(15(16,17)18,11(20)22-12(2,3)4)9-13(5,6)10(19)21-7/h8-9H2,1-7H3.
What are the key properties of 5-O-tert-butyl 1-O-methyl 4-ethyl-2,2-dimethyl-4-(trifluoromethyl)pentanedioate?
5-O-tert-butyl 1-O-methyl 4-ethyl-2,2-dimethyl-4-(trifluoromethyl)pentanedioate has a molecular weight of 326.35 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-methyl 4-ethyl-2,2-dimethyl-4-(trifluoromethyl)pentanedioate is sourced from PubChem (CID 59440670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).