1-O-(5-methoxy-3-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C17H24F8O5 — CID 91692302

IUPAC1-O-(5-methoxy-3-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCOCCC(C)CCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H24F8O5/c1-11(6-8-28-2)7-9-29-12(26)4-3-5-13(27)30-10-15(20,21)17(24,25)16(22,23)14(18)19/h11,14H,3-10H2,1-2H3
InChIKeyXYQDKRCOUFSFAD-UHFFFAOYSA-N
MW460.36 g/mol
LogP4.48
Rot. Bonds15

About 1-O-(5-methoxy-3-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

1-O-(5-methoxy-3-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91692302) has the molecular formula C17H24F8O5 and a molecular weight of 460.36 g/mol. Its IUPAC name is 1-O-(5-methoxy-3-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name1-O-(5-methoxy-3-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91692302
Molecular FormulaC17H24F8O5
Molecular Weight460.36 g/mol
Exact Mass460.15
IUPAC Name1-O-(5-methoxy-3-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCOCCC(C)CCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H24F8O5/c1-11(6-8-28-2)7-9-29-12(26)4-3-5-13(27)30-10-15(20,21)17(24,25)16(22,23)14(18)19/h11,14H,3-10H2,1-2H3
InChIKeyXYQDKRCOUFSFAD-UHFFFAOYSA-N
XLogP4.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 54.48
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 1-O-(5-methoxy-3-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 1-O-(5-methoxy-3-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91692302) is 1-O-(5-methoxy-3-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 1-O-(5-methoxy-3-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 1-O-(5-methoxy-3-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is COCCC(C)CCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-(5-methoxy-3-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is XYQDKRCOUFSFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F8O5/c1-11(6-8-28-2)7-9-29-12(26)4-3-5-13(27)30-10-15(20,21)17(24,25)16(22,23)14(18)19/h11,14H,3-10H2,1-2H3.
What are the key properties of 1-O-(5-methoxy-3-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
1-O-(5-methoxy-3-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 460.36 g/mol, XLogP of 4.48, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(5-methoxy-3-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91692302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).