[4-[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-methylpropoxy)-2-oxoethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C20H14F14O6 — CID 91748922

IUPAC[4-[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-methylpropoxy)-2-oxoethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)COC(=O)C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H14F14O6/c1-8(2)7-38-12(35)11(40-14(37)16(23,24)18(27,28)20(32,33)34)9-3-5-10(6-4-9)39-13(36)15(21,22)17(25,26)19(29,30)31/h3-6,8,11H,7H2,1-2H3
InChIKeyBEKLUQATPGSDMB-UHFFFAOYSA-N
MW616.30 g/mol
LogP6.04
Rot. Bonds10

About [4-[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-methylpropoxy)-2-oxoethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[4-[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-methylpropoxy)-2-oxoethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91748922) has the molecular formula C20H14F14O6 and a molecular weight of 616.30 g/mol. Its IUPAC name is [4-[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-methylpropoxy)-2-oxoethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[4-[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-methylpropoxy)-2-oxoethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91748922
Molecular FormulaC20H14F14O6
Molecular Weight616.30 g/mol
Exact Mass616.06
IUPAC Name[4-[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-methylpropoxy)-2-oxoethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)COC(=O)C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H14F14O6/c1-8(2)7-38-12(35)11(40-14(37)16(23,24)18(27,28)20(32,33)34)9-3-5-10(6-4-9)39-13(36)15(21,22)17(25,26)19(29,30)31/h3-6,8,11H,7H2,1-2H3
InChIKeyBEKLUQATPGSDMB-UHFFFAOYSA-N
XLogP6.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.30
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-methylpropoxy)-2-oxoethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [4-[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-methylpropoxy)-2-oxoethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91748922) is [4-[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-methylpropoxy)-2-oxoethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [4-[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-methylpropoxy)-2-oxoethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [4-[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-methylpropoxy)-2-oxoethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is CC(C)COC(=O)C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [4-[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-methylpropoxy)-2-oxoethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is BEKLUQATPGSDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F14O6/c1-8(2)7-38-12(35)11(40-14(37)16(23,24)18(27,28)20(32,33)34)9-3-5-10(6-4-9)39-13(36)15(21,22)17(25,26)19(29,30)31/h3-6,8,11H,7H2,1-2H3.
What are the key properties of [4-[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-methylpropoxy)-2-oxoethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[4-[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-methylpropoxy)-2-oxoethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 616.30 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-methylpropoxy)-2-oxoethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91748922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).