tert-butyl 5-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2-methylheptanoate

C16H28F2O5 — CID 146283596

IUPACtert-butyl 5-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2-methylheptanoate
SMILESCCOC(=O)C(F)(F)OC(CC)CCC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28F2O5/c1-7-12(22-16(17,18)14(20)21-8-2)10-9-11(3)13(19)23-15(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyZQLWNPOVMJZRSH-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.70
Rot. Bonds9

About tert-butyl 5-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2-methylheptanoate

tert-butyl 5-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2-methylheptanoate (PubChem CID 146283596) has the molecular formula C16H28F2O5 and a molecular weight of 338.39 g/mol. Its IUPAC name is tert-butyl 5-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2-methylheptanoate.

Molecular Properties

Compound Nametert-butyl 5-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2-methylheptanoate
PubChem CID146283596
Molecular FormulaC16H28F2O5
Molecular Weight338.39 g/mol
Exact Mass338.19
IUPAC Nametert-butyl 5-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2-methylheptanoate
SMILESCCOC(=O)C(F)(F)OC(CC)CCC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28F2O5/c1-7-12(22-16(17,18)14(20)21-8-2)10-9-11(3)13(19)23-15(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyZQLWNPOVMJZRSH-UHFFFAOYSA-N
XLogP3.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2-methylheptanoate?
The IUPAC name of tert-butyl 5-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2-methylheptanoate (CID 146283596) is tert-butyl 5-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2-methylheptanoate.
What is the SMILES notation for tert-butyl 5-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2-methylheptanoate?
The canonical SMILES for tert-butyl 5-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2-methylheptanoate is CCOC(=O)C(F)(F)OC(CC)CCC(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2-methylheptanoate?
The InChIKey is ZQLWNPOVMJZRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F2O5/c1-7-12(22-16(17,18)14(20)21-8-2)10-9-11(3)13(19)23-15(4,5)6/h11-12H,7-10H2,1-6H3.
What are the key properties of tert-butyl 5-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2-methylheptanoate?
tert-butyl 5-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2-methylheptanoate has a molecular weight of 338.39 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2-methylheptanoate is sourced from PubChem (CID 146283596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).