[3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C18H12F14O4 — CID 91695236

IUPAC[3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)(C)c1cc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H12F14O4/c1-12(2,3)8-6-7(35-10(33)13(19,20)15(23,24)17(27,28)29)4-5-9(8)36-11(34)14(21,22)16(25,26)18(30,31)32/h4-6H,1-3H3
InChIKeyULXVPEHJKBRQQK-UHFFFAOYSA-N
MW558.26 g/mol
LogP6.46
Rot. Bonds6

About [3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91695236) has the molecular formula C18H12F14O4 and a molecular weight of 558.26 g/mol. Its IUPAC name is [3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91695236
Molecular FormulaC18H12F14O4
Molecular Weight558.26 g/mol
Exact Mass558.05
IUPAC Name[3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)(C)c1cc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H12F14O4/c1-12(2,3)8-6-7(35-10(33)13(19,20)15(23,24)17(27,28)29)4-5-9(8)36-11(34)14(21,22)16(25,26)18(30,31)32/h4-6H,1-3H3
InChIKeyULXVPEHJKBRQQK-UHFFFAOYSA-N
XLogP6.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.26
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91695236) is [3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is CC(C)(C)c1cc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is ULXVPEHJKBRQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F14O4/c1-12(2,3)8-6-7(35-10(33)13(19,20)15(23,24)17(27,28)29)4-5-9(8)36-11(34)14(21,22)16(25,26)18(30,31)32/h4-6H,1-3H3.
What are the key properties of [3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 558.26 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91695236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).