tert-butyl 2-[2-(cyclohex-3-en-1-ylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate

C16H22F6O3 — CID 88918601

IUPACtert-butyl 2-[2-(cyclohex-3-en-1-ylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COC(CC1CC=CCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H22F6O3/c1-13(2,3)25-12(23)10-24-14(15(17,18)19,16(20,21)22)9-11-7-5-4-6-8-11/h4-5,11H,6-10H2,1-3H3
InChIKeyCLNCIOMAJXOWBT-UHFFFAOYSA-N
MW376.34 g/mol
LogP4.95
Rot. Bonds5

About tert-butyl 2-[2-(cyclohex-3-en-1-ylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate

tert-butyl 2-[2-(cyclohex-3-en-1-ylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate (PubChem CID 88918601) has the molecular formula C16H22F6O3 and a molecular weight of 376.34 g/mol. Its IUPAC name is tert-butyl 2-[2-(cyclohex-3-en-1-ylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(cyclohex-3-en-1-ylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
PubChem CID88918601
Molecular FormulaC16H22F6O3
Molecular Weight376.34 g/mol
Exact Mass376.15
IUPAC Nametert-butyl 2-[2-(cyclohex-3-en-1-ylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COC(CC1CC=CCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H22F6O3/c1-13(2,3)25-12(23)10-24-14(15(17,18)19,16(20,21)22)9-11-7-5-4-6-8-11/h4-5,11H,6-10H2,1-3H3
InChIKeyCLNCIOMAJXOWBT-UHFFFAOYSA-N
XLogP4.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 54.95
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 2-[2-(cyclohex-3-en-1-ylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[2-(cyclohex-3-en-1-ylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate (CID 88918601) is tert-butyl 2-[2-(cyclohex-3-en-1-ylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[2-(cyclohex-3-en-1-ylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[2-(cyclohex-3-en-1-ylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate is CC(C)(C)OC(=O)COC(CC1CC=CCC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[2-(cyclohex-3-en-1-ylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
The InChIKey is CLNCIOMAJXOWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6O3/c1-13(2,3)25-12(23)10-24-14(15(17,18)19,16(20,21)22)9-11-7-5-4-6-8-11/h4-5,11H,6-10H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(cyclohex-3-en-1-ylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
tert-butyl 2-[2-(cyclohex-3-en-1-ylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate has a molecular weight of 376.34 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(cyclohex-3-en-1-ylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate is sourced from PubChem (CID 88918601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).