4-O-(5-methoxy-3-methylpentan-2-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

C16H22F8O5 — CID 91742193

IUPAC4-O-(5-methoxy-3-methylpentan-2-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCOCCC(C)C(C)OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H22F8O5/c1-9(6-7-27-3)10(2)29-12(26)5-4-11(25)28-8-14(19,20)16(23,24)15(21,22)13(17)18/h9-10,13H,4-8H2,1-3H3
InChIKeyMKJSGFPGCBJTEI-UHFFFAOYSA-N
MW446.33 g/mol
LogP4.09
Rot. Bonds13

About 4-O-(5-methoxy-3-methylpentan-2-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

4-O-(5-methoxy-3-methylpentan-2-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91742193) has the molecular formula C16H22F8O5 and a molecular weight of 446.33 g/mol. Its IUPAC name is 4-O-(5-methoxy-3-methylpentan-2-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name4-O-(5-methoxy-3-methylpentan-2-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91742193
Molecular FormulaC16H22F8O5
Molecular Weight446.33 g/mol
Exact Mass446.13
IUPAC Name4-O-(5-methoxy-3-methylpentan-2-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCOCCC(C)C(C)OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H22F8O5/c1-9(6-7-27-3)10(2)29-12(26)5-4-11(25)28-8-14(19,20)16(23,24)15(21,22)13(17)18/h9-10,13H,4-8H2,1-3H3
InChIKeyMKJSGFPGCBJTEI-UHFFFAOYSA-N
XLogP4.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(5-methoxy-3-methylpentan-2-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 4-O-(5-methoxy-3-methylpentan-2-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91742193) is 4-O-(5-methoxy-3-methylpentan-2-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 4-O-(5-methoxy-3-methylpentan-2-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 4-O-(5-methoxy-3-methylpentan-2-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is COCCC(C)C(C)OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 4-O-(5-methoxy-3-methylpentan-2-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is MKJSGFPGCBJTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F8O5/c1-9(6-7-27-3)10(2)29-12(26)5-4-11(25)28-8-14(19,20)16(23,24)15(21,22)13(17)18/h9-10,13H,4-8H2,1-3H3.
What are the key properties of 4-O-(5-methoxy-3-methylpentan-2-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
4-O-(5-methoxy-3-methylpentan-2-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 446.33 g/mol, XLogP of 4.09, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(5-methoxy-3-methylpentan-2-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91742193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).