tert-butyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl carbonate

C8H9F5O3 — CID 58841637

IUPACtert-butyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl carbonate
SMILESCC(C)(C)OC(=O)OC(=C(F)F)C(F)(F)F
InChIInChI=1S/C8H9F5O3/c1-7(2,3)16-6(14)15-4(5(9)10)8(11,12)13/h1-3H3
InChIKeyDXYLWXVCDNCEDV-UHFFFAOYSA-N
MW248.15 g/mol
LogP3.61
Rot. Bonds1

About tert-butyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl carbonate

tert-butyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl carbonate (PubChem CID 58841637) has the molecular formula C8H9F5O3 and a molecular weight of 248.15 g/mol. Its IUPAC name is tert-butyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl carbonate.

Molecular Properties

Compound Nametert-butyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl carbonate
PubChem CID58841637
Molecular FormulaC8H9F5O3
Molecular Weight248.15 g/mol
Exact Mass248.05
IUPAC Nametert-butyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl carbonate
SMILESCC(C)(C)OC(=O)OC(=C(F)F)C(F)(F)F
InChIInChI=1S/C8H9F5O3/c1-7(2,3)16-6(14)15-4(5(9)10)8(11,12)13/h1-3H3
InChIKeyDXYLWXVCDNCEDV-UHFFFAOYSA-N
XLogP3.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl carbonate?
The IUPAC name of tert-butyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl carbonate (CID 58841637) is tert-butyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl carbonate.
What is the SMILES notation for tert-butyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl carbonate?
The canonical SMILES for tert-butyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl carbonate is CC(C)(C)OC(=O)OC(=C(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl carbonate?
The InChIKey is DXYLWXVCDNCEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5O3/c1-7(2,3)16-6(14)15-4(5(9)10)8(11,12)13/h1-3H3.
What are the key properties of tert-butyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl carbonate?
tert-butyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl carbonate has a molecular weight of 248.15 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl carbonate is sourced from PubChem (CID 58841637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).