diethyl 4,4,5,5,6,6,7,7-octafluoro-2,9-dimethyldecanedioate

C16H22F8O4 — CID 15093647

IUPACdiethyl 4,4,5,5,6,6,7,7-octafluoro-2,9-dimethyldecanedioate
SMILESCCOC(=O)C(C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(C)C(=O)OCC
InChIInChI=1S/C16H22F8O4/c1-5-27-11(25)9(3)7-13(17,18)15(21,22)16(23,24)14(19,20)8-10(4)12(26)28-6-2/h9-10H,5-8H2,1-4H3
InChIKeyCZJKZGFQADJXCI-UHFFFAOYSA-N
MW430.33 g/mol
LogP4.71
Rot. Bonds11

About diethyl 4,4,5,5,6,6,7,7-octafluoro-2,9-dimethyldecanedioate

diethyl 4,4,5,5,6,6,7,7-octafluoro-2,9-dimethyldecanedioate (PubChem CID 15093647) has the molecular formula C16H22F8O4 and a molecular weight of 430.33 g/mol. Its IUPAC name is diethyl 4,4,5,5,6,6,7,7-octafluoro-2,9-dimethyldecanedioate.

Molecular Properties

Compound Namediethyl 4,4,5,5,6,6,7,7-octafluoro-2,9-dimethyldecanedioate
PubChem CID15093647
Molecular FormulaC16H22F8O4
Molecular Weight430.33 g/mol
Exact Mass430.14
IUPAC Namediethyl 4,4,5,5,6,6,7,7-octafluoro-2,9-dimethyldecanedioate
SMILESCCOC(=O)C(C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(C)C(=O)OCC
InChIInChI=1S/C16H22F8O4/c1-5-27-11(25)9(3)7-13(17,18)15(21,22)16(23,24)14(19,20)8-10(4)12(26)28-6-2/h9-10H,5-8H2,1-4H3
InChIKeyCZJKZGFQADJXCI-UHFFFAOYSA-N
XLogP4.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 4,4,5,5,6,6,7,7-octafluoro-2,9-dimethyldecanedioate with MolForge

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Related Compounds

Diisodecyl Adipate
CID 33733
Diisononyl Adipate
CID 6427097
Diisooctyl Sebacate
CID 117949
Nonanedioic acid, diisodecyl ester
CID 119967
Isotridecyl Stearate
CID 160206
Isodecyl Stearate
CID 94422
Isodecyl Palmitate
CID 100991
Decyl Isostearate
CID 3024804
Isotridecyl Isononanoate
CID 6451827
Isocetyl Myristate
CID 16730121
Isodecyl Laurate
CID 22020498
Diisocetyl Dodecanedioate
CID 42606157

Frequently Asked Questions

What is the IUPAC name of diethyl 4,4,5,5,6,6,7,7-octafluoro-2,9-dimethyldecanedioate?
The IUPAC name of diethyl 4,4,5,5,6,6,7,7-octafluoro-2,9-dimethyldecanedioate (CID 15093647) is diethyl 4,4,5,5,6,6,7,7-octafluoro-2,9-dimethyldecanedioate.
What is the SMILES notation for diethyl 4,4,5,5,6,6,7,7-octafluoro-2,9-dimethyldecanedioate?
The canonical SMILES for diethyl 4,4,5,5,6,6,7,7-octafluoro-2,9-dimethyldecanedioate is CCOC(=O)C(C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(C)C(=O)OCC.
What is the InChIKey of diethyl 4,4,5,5,6,6,7,7-octafluoro-2,9-dimethyldecanedioate?
The InChIKey is CZJKZGFQADJXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F8O4/c1-5-27-11(25)9(3)7-13(17,18)15(21,22)16(23,24)14(19,20)8-10(4)12(26)28-6-2/h9-10H,5-8H2,1-4H3.
What are the key properties of diethyl 4,4,5,5,6,6,7,7-octafluoro-2,9-dimethyldecanedioate?
diethyl 4,4,5,5,6,6,7,7-octafluoro-2,9-dimethyldecanedioate has a molecular weight of 430.33 g/mol, XLogP of 4.71, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,4,5,5,6,6,7,7-octafluoro-2,9-dimethyldecanedioate is sourced from PubChem (CID 15093647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).