1-O-(4-methylpentyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate

C17H24F8O4 — CID 91743331

IUPAC1-O-(4-methylpentyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate
SMILESCC(C)CCCOC(=O)CCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H24F8O4/c1-11(2)6-5-9-28-12(26)7-3-4-8-13(27)29-10-15(20,21)17(24,25)16(22,23)14(18)19/h11,14H,3-10H2,1-2H3
InChIKeyHSJFXNBLURQLBE-UHFFFAOYSA-N
MW444.36 g/mol
LogP5.24
Rot. Bonds14

About 1-O-(4-methylpentyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate

1-O-(4-methylpentyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate (PubChem CID 91743331) has the molecular formula C17H24F8O4 and a molecular weight of 444.36 g/mol. Its IUPAC name is 1-O-(4-methylpentyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate.

Molecular Properties

Compound Name1-O-(4-methylpentyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate
PubChem CID91743331
Molecular FormulaC17H24F8O4
Molecular Weight444.36 g/mol
Exact Mass444.15
IUPAC Name1-O-(4-methylpentyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate
SMILESCC(C)CCCOC(=O)CCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H24F8O4/c1-11(2)6-5-9-28-12(26)7-3-4-8-13(27)29-10-15(20,21)17(24,25)16(22,23)14(18)19/h11,14H,3-10H2,1-2H3
InChIKeyHSJFXNBLURQLBE-UHFFFAOYSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.36
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methylpentyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate?
The IUPAC name of 1-O-(4-methylpentyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate (CID 91743331) is 1-O-(4-methylpentyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate.
What is the SMILES notation for 1-O-(4-methylpentyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate?
The canonical SMILES for 1-O-(4-methylpentyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate is CC(C)CCCOC(=O)CCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-(4-methylpentyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate?
The InChIKey is HSJFXNBLURQLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F8O4/c1-11(2)6-5-9-28-12(26)7-3-4-8-13(27)29-10-15(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-(4-methylpentyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate?
1-O-(4-methylpentyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate has a molecular weight of 444.36 g/mol, XLogP of 5.24, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylpentyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate is sourced from PubChem (CID 91743331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).