1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate

C17H26F6O4 — CID 58004975

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate
SMILESCCC(C)(CCCC(=O)OC(C(F)(F)F)C(F)(F)F)OC(=O)C(C)(C)CC
InChIInChI=1S/C17H26F6O4/c1-6-14(3,4)13(25)27-15(5,7-2)10-8-9-11(24)26-12(16(18,19)20)17(21,22)23/h12H,6-10H2,1-5H3
InChIKeyBUSMPSUJTJOOIG-UHFFFAOYSA-N
MW408.38 g/mol
LogP5.34
Rot. Bonds9

About 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate (PubChem CID 58004975) has the molecular formula C17H26F6O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate
PubChem CID58004975
Molecular FormulaC17H26F6O4
Molecular Weight408.38 g/mol
Exact Mass408.17
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate
SMILESCCC(C)(CCCC(=O)OC(C(F)(F)F)C(F)(F)F)OC(=O)C(C)(C)CC
InChIInChI=1S/C17H26F6O4/c1-6-14(3,4)13(25)27-15(5,7-2)10-8-9-11(24)26-12(16(18,19)20)17(21,22)23/h12H,6-10H2,1-5H3
InChIKeyBUSMPSUJTJOOIG-UHFFFAOYSA-N
XLogP5.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.38
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate (CID 58004975) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate is CCC(C)(CCCC(=O)OC(C(F)(F)F)C(F)(F)F)OC(=O)C(C)(C)CC.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate?
The InChIKey is BUSMPSUJTJOOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F6O4/c1-6-14(3,4)13(25)27-15(5,7-2)10-8-9-11(24)26-12(16(18,19)20)17(21,22)23/h12H,6-10H2,1-5H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate has a molecular weight of 408.38 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylheptanoate is sourced from PubChem (CID 58004975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).