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

C18H26F8O4 — CID 91693709

IUPAC5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate
SMILESCC(COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(C)(C)C
InChIInChI=1S/C18H26F8O4/c1-11(8-15(2,3)4)9-29-12(27)6-5-7-13(28)30-10-16(21,22)18(25,26)17(23,24)14(19)20/h11,14H,5-10H2,1-4H3
InChIKeyTWMPHXVTAWBRII-UHFFFAOYSA-N
MW458.39 g/mol
LogP5.49
Rot. Bonds12

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

5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate (PubChem CID 91693709) has the molecular formula C18H26F8O4 and a molecular weight of 458.39 g/mol. Its IUPAC name is 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate
PubChem CID91693709
Molecular FormulaC18H26F8O4
Molecular Weight458.39 g/mol
Exact Mass458.17
IUPAC Name5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate
SMILESCC(COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(C)(C)C
InChIInChI=1S/C18H26F8O4/c1-11(8-15(2,3)4)9-29-12(27)6-5-7-13(28)30-10-16(21,22)18(25,26)17(23,24)14(19)20/h11,14H,5-10H2,1-4H3
InChIKeyTWMPHXVTAWBRII-UHFFFAOYSA-N
XLogP5.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.39
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate?
The IUPAC name of 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate (CID 91693709) is 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate.
What is the SMILES notation for 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate?
The canonical SMILES for 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate is CC(COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(C)(C)C.
What is the InChIKey of 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate?
The InChIKey is TWMPHXVTAWBRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F8O4/c1-11(8-15(2,3)4)9-29-12(27)6-5-7-13(28)30-10-16(21,22)18(25,26)17(23,24)14(19)20/h11,14H,5-10H2,1-4H3.
What are the key properties of 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate?
5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate has a molecular weight of 458.39 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate is sourced from PubChem (CID 91693709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).