tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl carbonate

C12H12F12O3 — CID 99769674

IUPACtert-butyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl carbonate
SMILESCC(C)(C)OC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H12F12O3/c1-7(2,3)27-6(25)26-4-8(15,16)10(19,20)12(23,24)11(21,22)9(17,18)5(13)14/h5H,4H2,1-3H3
InChIKeySMXXKASMDRIIPY-UHFFFAOYSA-N
MW432.20 g/mol
LogP5.38
Rot. Bonds7

About tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl carbonate

tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl carbonate (PubChem CID 99769674) has the molecular formula C12H12F12O3 and a molecular weight of 432.20 g/mol. Its IUPAC name is tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl carbonate.

Molecular Properties

Compound Nametert-butyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl carbonate
PubChem CID99769674
Molecular FormulaC12H12F12O3
Molecular Weight432.20 g/mol
Exact Mass432.06
IUPAC Nametert-butyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl carbonate
SMILESCC(C)(C)OC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H12F12O3/c1-7(2,3)27-6(25)26-4-8(15,16)10(19,20)12(23,24)11(21,22)9(17,18)5(13)14/h5H,4H2,1-3H3
InChIKeySMXXKASMDRIIPY-UHFFFAOYSA-N
XLogP5.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.20
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl carbonate?
The IUPAC name of tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl carbonate (CID 99769674) is tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl carbonate.
What is the SMILES notation for tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl carbonate?
The canonical SMILES for tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl carbonate is CC(C)(C)OC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl carbonate?
The InChIKey is SMXXKASMDRIIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F12O3/c1-7(2,3)27-6(25)26-4-8(15,16)10(19,20)12(23,24)11(21,22)9(17,18)5(13)14/h5H,4H2,1-3H3.
What are the key properties of tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl carbonate?
tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl carbonate has a molecular weight of 432.20 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl carbonate is sourced from PubChem (CID 99769674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).