tert-butyl [1,1,2,3,3-pentafluoro-4-(trifluoromethyl)hepta-1,6-dien-4-yl] carbonate

C13H14F8O3 — CID 22639414

IUPACtert-butyl [1,1,2,3,3-pentafluoro-4-(trifluoromethyl)hepta-1,6-dien-4-yl] carbonate
SMILESC=CCC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)C(F)=C(F)F
InChIInChI=1S/C13H14F8O3/c1-5-6-11(13(19,20)21,12(17,18)7(14)8(15)16)24-9(22)23-10(2,3)4/h5H,1,6H2,2-4H3
InChIKeyOPICZVXXDKBZIU-UHFFFAOYSA-N
MW370.24 g/mol
LogP5.53
Rot. Bonds5

About tert-butyl [1,1,2,3,3-pentafluoro-4-(trifluoromethyl)hepta-1,6-dien-4-yl] carbonate

tert-butyl [1,1,2,3,3-pentafluoro-4-(trifluoromethyl)hepta-1,6-dien-4-yl] carbonate (PubChem CID 22639414) has the molecular formula C13H14F8O3 and a molecular weight of 370.24 g/mol. Its IUPAC name is tert-butyl [1,1,2,3,3-pentafluoro-4-(trifluoromethyl)hepta-1,6-dien-4-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [1,1,2,3,3-pentafluoro-4-(trifluoromethyl)hepta-1,6-dien-4-yl] carbonate
PubChem CID22639414
Molecular FormulaC13H14F8O3
Molecular Weight370.24 g/mol
Exact Mass370.08
IUPAC Nametert-butyl [1,1,2,3,3-pentafluoro-4-(trifluoromethyl)hepta-1,6-dien-4-yl] carbonate
SMILESC=CCC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)C(F)=C(F)F
InChIInChI=1S/C13H14F8O3/c1-5-6-11(13(19,20)21,12(17,18)7(14)8(15)16)24-9(22)23-10(2,3)4/h5H,1,6H2,2-4H3
InChIKeyOPICZVXXDKBZIU-UHFFFAOYSA-N
XLogP5.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.24
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [1,1,2,3,3-pentafluoro-4-(trifluoromethyl)hepta-1,6-dien-4-yl] carbonate?
The IUPAC name of tert-butyl [1,1,2,3,3-pentafluoro-4-(trifluoromethyl)hepta-1,6-dien-4-yl] carbonate (CID 22639414) is tert-butyl [1,1,2,3,3-pentafluoro-4-(trifluoromethyl)hepta-1,6-dien-4-yl] carbonate.
What is the SMILES notation for tert-butyl [1,1,2,3,3-pentafluoro-4-(trifluoromethyl)hepta-1,6-dien-4-yl] carbonate?
The canonical SMILES for tert-butyl [1,1,2,3,3-pentafluoro-4-(trifluoromethyl)hepta-1,6-dien-4-yl] carbonate is C=CCC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)C(F)=C(F)F.
What is the InChIKey of tert-butyl [1,1,2,3,3-pentafluoro-4-(trifluoromethyl)hepta-1,6-dien-4-yl] carbonate?
The InChIKey is OPICZVXXDKBZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F8O3/c1-5-6-11(13(19,20)21,12(17,18)7(14)8(15)16)24-9(22)23-10(2,3)4/h5H,1,6H2,2-4H3.
What are the key properties of tert-butyl [1,1,2,3,3-pentafluoro-4-(trifluoromethyl)hepta-1,6-dien-4-yl] carbonate?
tert-butyl [1,1,2,3,3-pentafluoro-4-(trifluoromethyl)hepta-1,6-dien-4-yl] carbonate has a molecular weight of 370.24 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [1,1,2,3,3-pentafluoro-4-(trifluoromethyl)hepta-1,6-dien-4-yl] carbonate is sourced from PubChem (CID 22639414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).