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

C16H24F6O4 — CID 58005003

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)CCCC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H24F6O4/c1-6-13(2,3)12(24)26-14(4,5)9-7-8-10(23)25-11(15(17,18)19)16(20,21)22/h11H,6-9H2,1-5H3
InChIKeyUCYQHINUSCHJBX-UHFFFAOYSA-N
MW394.35 g/mol
LogP4.95
Rot. Bonds8

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

1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate (PubChem CID 58005003) has the molecular formula C16H24F6O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate
PubChem CID58005003
Molecular FormulaC16H24F6O4
Molecular Weight394.35 g/mol
Exact Mass394.16
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)CCCC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H24F6O4/c1-6-13(2,3)12(24)26-14(4,5)9-7-8-10(23)25-11(15(17,18)19)16(20,21)22/h11H,6-9H2,1-5H3
InChIKeyUCYQHINUSCHJBX-UHFFFAOYSA-N
XLogP4.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.95
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-methylhexanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate (CID 58005003) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate is CCC(C)(C)C(=O)OC(C)(C)CCCC(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate?
The InChIKey is UCYQHINUSCHJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F6O4/c1-6-13(2,3)12(24)26-14(4,5)9-7-8-10(23)25-11(15(17,18)19)16(20,21)22/h11H,6-9H2,1-5H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-5-methylhexanoate has a molecular weight of 394.35 g/mol, XLogP of 4.95, 8 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-methylhexanoate is sourced from PubChem (CID 58005003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).