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

C16H27F3O4 — CID 58004974

IUPAC2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate
SMILESCCC(C)(CCCC(=O)OCC(F)(F)F)OC(=O)C(C)(C)CC
InChIInChI=1S/C16H27F3O4/c1-6-14(3,4)13(21)23-15(5,7-2)10-8-9-12(20)22-11-16(17,18)19/h6-11H2,1-5H3
InChIKeyIXNMYDPNDYUUMJ-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.41
Rot. Bonds9

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

2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate (PubChem CID 58004974) has the molecular formula C16H27F3O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate
PubChem CID58004974
Molecular FormulaC16H27F3O4
Molecular Weight340.38 g/mol
Exact Mass340.19
IUPAC Name2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate
SMILESCCC(C)(CCCC(=O)OCC(F)(F)F)OC(=O)C(C)(C)CC
InChIInChI=1S/C16H27F3O4/c1-6-14(3,4)13(21)23-15(5,7-2)10-8-9-12(20)22-11-16(17,18)19/h6-11H2,1-5H3
InChIKeyIXNMYDPNDYUUMJ-UHFFFAOYSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.41
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-methylheptanoate?
The IUPAC name of 2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate (CID 58004974) is 2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate is CCC(C)(CCCC(=O)OCC(F)(F)F)OC(=O)C(C)(C)CC.
What is the InChIKey of 2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate?
The InChIKey is IXNMYDPNDYUUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O4/c1-6-14(3,4)13(21)23-15(5,7-2)10-8-9-12(20)22-11-16(17,18)19/h6-11H2,1-5H3.
What are the key properties of 2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate?
2,2,2-trifluoroethyl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate has a molecular weight of 340.38 g/mol, XLogP of 4.41, 9 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-methylheptanoate is sourced from PubChem (CID 58004974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).