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

C18H28F6O4 — CID 58005006

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate
SMILESCCC(CC)(CCCC(=O)OC(C(F)(F)F)C(F)(F)F)OC(=O)C(C)(C)CC
InChIInChI=1S/C18H28F6O4/c1-6-15(4,5)14(26)28-16(7-2,8-3)11-9-10-12(25)27-13(17(19,20)21)18(22,23)24/h13H,6-11H2,1-5H3
InChIKeyXLKQRSOSLKIVSV-UHFFFAOYSA-N
MW422.41 g/mol
LogP5.73
Rot. Bonds10

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

1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate (PubChem CID 58005006) has the molecular formula C18H28F6O4 and a molecular weight of 422.41 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate
PubChem CID58005006
Molecular FormulaC18H28F6O4
Molecular Weight422.41 g/mol
Exact Mass422.19
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate
SMILESCCC(CC)(CCCC(=O)OC(C(F)(F)F)C(F)(F)F)OC(=O)C(C)(C)CC
InChIInChI=1S/C18H28F6O4/c1-6-15(4,5)14(26)28-16(7-2,8-3)11-9-10-12(25)27-13(17(19,20)21)18(22,23)24/h13H,6-11H2,1-5H3
InChIKeyXLKQRSOSLKIVSV-UHFFFAOYSA-N
XLogP5.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 55.73
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-ethylheptanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate (CID 58005006) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate is CCC(CC)(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-ethylheptanoate?
The InChIKey is XLKQRSOSLKIVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F6O4/c1-6-15(4,5)14(26)28-16(7-2,8-3)11-9-10-12(25)27-13(17(19,20)21)18(22,23)24/h13H,6-11H2,1-5H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate has a molecular weight of 422.41 g/mol, XLogP of 5.73, 10 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-ethylheptanoate is sourced from PubChem (CID 58005006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).