1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentyl 2,2-diethylpropanedioate

C17H24F8O4 — CID 91692081

IUPAC1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H24F8O4/c1-4-7-8-9-28-12(26)14(5-2,6-3)13(27)29-10-15(20,21)17(24,25)16(22,23)11(18)19/h11H,4-10H2,1-3H3
InChIKeyHCFZNWQEADMTNK-UHFFFAOYSA-N
MW444.36 g/mol
LogP5.24
Rot. Bonds13

About 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentyl 2,2-diethylpropanedioate

1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentyl 2,2-diethylpropanedioate (PubChem CID 91692081) has the molecular formula C17H24F8O4 and a molecular weight of 444.36 g/mol. Its IUPAC name is 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentyl 2,2-diethylpropanedioate
PubChem CID91692081
Molecular FormulaC17H24F8O4
Molecular Weight444.36 g/mol
Exact Mass444.15
IUPAC Name1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H24F8O4/c1-4-7-8-9-28-12(26)14(5-2,6-3)13(27)29-10-15(20,21)17(24,25)16(22,23)11(18)19/h11H,4-10H2,1-3H3
InChIKeyHCFZNWQEADMTNK-UHFFFAOYSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
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': 'beta-keto/anhydride', '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-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentyl 2,2-diethylpropanedioate (CID 91692081) is 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentyl 2,2-diethylpropanedioate is CCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentyl 2,2-diethylpropanedioate?
The InChIKey is HCFZNWQEADMTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F8O4/c1-4-7-8-9-28-12(26)14(5-2,6-3)13(27)29-10-15(20,21)17(24,25)16(22,23)11(18)19/h11H,4-10H2,1-3H3.
What are the key properties of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentyl 2,2-diethylpropanedioate?
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentyl 2,2-diethylpropanedioate has a molecular weight of 444.36 g/mol, XLogP of 5.24, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91692081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).