tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-prop-1-enyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] carbonate

C23H32F6O3 — CID 74058644

IUPACtert-butyl [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-prop-1-enyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] carbonate
SMILESCC=CC1CC(C)C2C3CC(CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C3)C12
InChIInChI=1S/C23H32F6O3/c1-6-7-13-8-12(2)17-14-9-15(16(10-14)18(13)17)11-21(22(24,25)26,23(27,28)29)32-19(30)31-20(3,4)5/h6-7,12-18H,8-11H2,1-5H3
InChIKeyXMBMMRGWQJMCGY-UHFFFAOYSA-N
MW470.49 g/mol
LogP7.31
Rot. Bonds4

About tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-prop-1-enyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] carbonate

tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-prop-1-enyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] carbonate (PubChem CID 74058644) has the molecular formula C23H32F6O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-prop-1-enyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-prop-1-enyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] carbonate
PubChem CID74058644
Molecular FormulaC23H32F6O3
Molecular Weight470.49 g/mol
Exact Mass470.23
IUPAC Nametert-butyl [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-prop-1-enyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] carbonate
SMILESCC=CC1CC(C)C2C3CC(CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C3)C12
InChIInChI=1S/C23H32F6O3/c1-6-7-13-8-12(2)17-14-9-15(16(10-14)18(13)17)11-21(22(24,25)26,23(27,28)29)32-19(30)31-20(3,4)5/h6-7,12-18H,8-11H2,1-5H3
InChIKeyXMBMMRGWQJMCGY-UHFFFAOYSA-N
XLogP7.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-prop-1-enyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-prop-1-enyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] carbonate?
The IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-prop-1-enyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] carbonate (CID 74058644) is tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-prop-1-enyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-prop-1-enyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] carbonate?
The canonical SMILES for tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-prop-1-enyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] carbonate is CC=CC1CC(C)C2C3CC(CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C3)C12.
What is the InChIKey of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-prop-1-enyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] carbonate?
The InChIKey is XMBMMRGWQJMCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F6O3/c1-6-7-13-8-12(2)17-14-9-15(16(10-14)18(13)17)11-21(22(24,25)26,23(27,28)29)32-19(30)31-20(3,4)5/h6-7,12-18H,8-11H2,1-5H3.
What are the key properties of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-prop-1-enyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] carbonate?
tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-prop-1-enyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] carbonate has a molecular weight of 470.49 g/mol, XLogP of 7.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-prop-1-enyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] carbonate is sourced from PubChem (CID 74058644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).