4-(2,6-ditert-butylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate

C18H21F4O4- — CID 164746584

IUPAC4-(2,6-ditert-butylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1OC(=O)C(F)(F)C(F)(F)C(=O)[O-]
InChIInChI=1S/C18H22F4O4/c1-15(2,3)10-8-7-9-11(16(4,5)6)12(10)26-14(25)18(21,22)17(19,20)13(23)24/h7-9H,1-6H3,(H,23,24)/p-1
InChIKeyZAINRUSPWVHFMN-UHFFFAOYSA-M
MW377.35 g/mol
LogP3.21
Rot. Bonds4

About 4-(2,6-ditert-butylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate

4-(2,6-ditert-butylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate (PubChem CID 164746584) has the molecular formula C18H21F4O4- and a molecular weight of 377.35 g/mol. Its IUPAC name is 4-(2,6-ditert-butylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate.

Molecular Properties

Compound Name4-(2,6-ditert-butylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate
PubChem CID164746584
Molecular FormulaC18H21F4O4-
Molecular Weight377.35 g/mol
Exact Mass377.14
IUPAC Name4-(2,6-ditert-butylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1OC(=O)C(F)(F)C(F)(F)C(=O)[O-]
InChIInChI=1S/C18H22F4O4/c1-15(2,3)10-8-7-9-11(16(4,5)6)12(10)26-14(25)18(21,22)17(19,20)13(23)24/h7-9H,1-6H3,(H,23,24)/p-1
InChIKeyZAINRUSPWVHFMN-UHFFFAOYSA-M
XLogP3.21
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.21
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 4-(2,6-ditert-butylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate?
The IUPAC name of 4-(2,6-ditert-butylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate (CID 164746584) is 4-(2,6-ditert-butylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate.
What is the SMILES notation for 4-(2,6-ditert-butylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate?
The canonical SMILES for 4-(2,6-ditert-butylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate is CC(C)(C)c1cccc(C(C)(C)C)c1OC(=O)C(F)(F)C(F)(F)C(=O)[O-].
What is the InChIKey of 4-(2,6-ditert-butylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate?
The InChIKey is ZAINRUSPWVHFMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22F4O4/c1-15(2,3)10-8-7-9-11(16(4,5)6)12(10)26-14(25)18(21,22)17(19,20)13(23)24/h7-9H,1-6H3,(H,23,24)/p-1.
What are the key properties of 4-(2,6-ditert-butylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate?
4-(2,6-ditert-butylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate has a molecular weight of 377.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-ditert-butylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate is sourced from PubChem (CID 164746584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).