(6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)propanoate

C13H19F3O3 — CID 78874465

IUPAC(6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)propanoate
SMILESCC(OCC(F)(F)F)C(=O)OCC1CC=CCC1C
InChIInChI=1S/C13H19F3O3/c1-9-5-3-4-6-11(9)7-18-12(17)10(2)19-8-13(14,15)16/h3-4,9-11H,5-8H2,1-2H3
InChIKeyGNRJBMYGTXUYEW-UHFFFAOYSA-N
MW280.29 g/mol
LogP3.10
Rot. Bonds5

About (6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)propanoate

(6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)propanoate (PubChem CID 78874465) has the molecular formula C13H19F3O3 and a molecular weight of 280.29 g/mol. Its IUPAC name is (6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)propanoate.

Molecular Properties

Compound Name(6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)propanoate
PubChem CID78874465
Molecular FormulaC13H19F3O3
Molecular Weight280.29 g/mol
Exact Mass280.13
IUPAC Name(6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)propanoate
SMILESCC(OCC(F)(F)F)C(=O)OCC1CC=CCC1C
InChIInChI=1S/C13H19F3O3/c1-9-5-3-4-6-11(9)7-18-12(17)10(2)19-8-13(14,15)16/h3-4,9-11H,5-8H2,1-2H3
InChIKeyGNRJBMYGTXUYEW-UHFFFAOYSA-N
XLogP3.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 53.10
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 (6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)propanoate?
The IUPAC name of (6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)propanoate (CID 78874465) is (6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)propanoate.
What is the SMILES notation for (6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)propanoate?
The canonical SMILES for (6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)propanoate is CC(OCC(F)(F)F)C(=O)OCC1CC=CCC1C.
What is the InChIKey of (6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)propanoate?
The InChIKey is GNRJBMYGTXUYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O3/c1-9-5-3-4-6-11(9)7-18-12(17)10(2)19-8-13(14,15)16/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of (6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)propanoate?
(6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)propanoate has a molecular weight of 280.29 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylcyclohex-3-en-1-yl)methyl 2-(2,2,2-trifluoroethoxy)propanoate is sourced from PubChem (CID 78874465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).