1-O-(2-ethylhexyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate

C16H24F6O4 — CID 91739721

IUPAC1-O-(2-ethylhexyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate
SMILESCCCCC(CC)COC(=O)CCC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C16H24F6O4/c1-3-5-6-11(4-2)9-25-12(23)7-8-13(24)26-10-15(18,19)14(17)16(20,21)22/h11,14H,3-10H2,1-2H3
InChIKeyMWAYPYNSOSNYFR-UHFFFAOYSA-N
MW394.35 g/mol
LogP4.61
Rot. Bonds12

About 1-O-(2-ethylhexyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate

1-O-(2-ethylhexyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate (PubChem CID 91739721) has the molecular formula C16H24F6O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is 1-O-(2-ethylhexyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate.

Molecular Properties

Compound Name1-O-(2-ethylhexyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate
PubChem CID91739721
Molecular FormulaC16H24F6O4
Molecular Weight394.35 g/mol
Exact Mass394.16
IUPAC Name1-O-(2-ethylhexyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate
SMILESCCCCC(CC)COC(=O)CCC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C16H24F6O4/c1-3-5-6-11(4-2)9-25-12(23)7-8-13(24)26-10-15(18,19)14(17)16(20,21)22/h11,14H,3-10H2,1-2H3
InChIKeyMWAYPYNSOSNYFR-UHFFFAOYSA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethylhexyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate?
The IUPAC name of 1-O-(2-ethylhexyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate (CID 91739721) is 1-O-(2-ethylhexyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate.
What is the SMILES notation for 1-O-(2-ethylhexyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate?
The canonical SMILES for 1-O-(2-ethylhexyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate is CCCCC(CC)COC(=O)CCC(=O)OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-O-(2-ethylhexyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate?
The InChIKey is MWAYPYNSOSNYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F6O4/c1-3-5-6-11(4-2)9-25-12(23)7-8-13(24)26-10-15(18,19)14(17)16(20,21)22/h11,14H,3-10H2,1-2H3.
What are the key properties of 1-O-(2-ethylhexyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate?
1-O-(2-ethylhexyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate has a molecular weight of 394.35 g/mol, XLogP of 4.61, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethylhexyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate is sourced from PubChem (CID 91739721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).