cyclohex-3-en-1-ylmethyl 2-(2,2,2-trifluoroethoxy)propanoate

C12H17F3O3 — CID 78874040

IUPACcyclohex-3-en-1-ylmethyl 2-(2,2,2-trifluoroethoxy)propanoate
SMILESCC(OCC(F)(F)F)C(=O)OCC1CC=CCC1
InChIInChI=1S/C12H17F3O3/c1-9(18-8-12(13,14)15)11(16)17-7-10-5-3-2-4-6-10/h2-3,9-10H,4-8H2,1H3
InChIKeyGSMJLLHMJUUGSF-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.85
Rot. Bonds5

About cyclohex-3-en-1-ylmethyl 2-(2,2,2-trifluoroethoxy)propanoate

cyclohex-3-en-1-ylmethyl 2-(2,2,2-trifluoroethoxy)propanoate (PubChem CID 78874040) has the molecular formula C12H17F3O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is cyclohex-3-en-1-ylmethyl 2-(2,2,2-trifluoroethoxy)propanoate.

Molecular Properties

Compound Namecyclohex-3-en-1-ylmethyl 2-(2,2,2-trifluoroethoxy)propanoate
PubChem CID78874040
Molecular FormulaC12H17F3O3
Molecular Weight266.26 g/mol
Exact Mass266.11
IUPAC Namecyclohex-3-en-1-ylmethyl 2-(2,2,2-trifluoroethoxy)propanoate
SMILESCC(OCC(F)(F)F)C(=O)OCC1CC=CCC1
InChIInChI=1S/C12H17F3O3/c1-9(18-8-12(13,14)15)11(16)17-7-10-5-3-2-4-6-10/h2-3,9-10H,4-8H2,1H3
InChIKeyGSMJLLHMJUUGSF-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.85
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 cyclohex-3-en-1-ylmethyl 2-(2,2,2-trifluoroethoxy)propanoate?
The IUPAC name of cyclohex-3-en-1-ylmethyl 2-(2,2,2-trifluoroethoxy)propanoate (CID 78874040) is cyclohex-3-en-1-ylmethyl 2-(2,2,2-trifluoroethoxy)propanoate.
What is the SMILES notation for cyclohex-3-en-1-ylmethyl 2-(2,2,2-trifluoroethoxy)propanoate?
The canonical SMILES for cyclohex-3-en-1-ylmethyl 2-(2,2,2-trifluoroethoxy)propanoate is CC(OCC(F)(F)F)C(=O)OCC1CC=CCC1.
What is the InChIKey of cyclohex-3-en-1-ylmethyl 2-(2,2,2-trifluoroethoxy)propanoate?
The InChIKey is GSMJLLHMJUUGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O3/c1-9(18-8-12(13,14)15)11(16)17-7-10-5-3-2-4-6-10/h2-3,9-10H,4-8H2,1H3.
What are the key properties of cyclohex-3-en-1-ylmethyl 2-(2,2,2-trifluoroethoxy)propanoate?
cyclohex-3-en-1-ylmethyl 2-(2,2,2-trifluoroethoxy)propanoate has a molecular weight of 266.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-ylmethyl 2-(2,2,2-trifluoroethoxy)propanoate is sourced from PubChem (CID 78874040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).