[(1R,4R)-4-propan-2-yloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate

C11H15F3O3 — CID 10491002

IUPAC[(1R,4R)-4-propan-2-yloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C)O[C@H]1C=C[C@H](OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H15F3O3/c1-7(2)16-8-3-5-9(6-4-8)17-10(15)11(12,13)14/h3,5,7-9H,4,6H2,1-2H3/t8-,9-/m0/s1
InChIKeyUSYAMQBTROWBMU-IUCAKERBSA-N
MW252.23 g/mol
LogP2.60
Rot. Bonds3

About [(1R,4R)-4-propan-2-yloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate

[(1R,4R)-4-propan-2-yloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate (PubChem CID 10491002) has the molecular formula C11H15F3O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is [(1R,4R)-4-propan-2-yloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,4R)-4-propan-2-yloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
PubChem CID10491002
Molecular FormulaC11H15F3O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Name[(1R,4R)-4-propan-2-yloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C)O[C@H]1C=C[C@H](OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H15F3O3/c1-7(2)16-8-3-5-9(6-4-8)17-10(15)11(12,13)14/h3,5,7-9H,4,6H2,1-2H3/t8-,9-/m0/s1
InChIKeyUSYAMQBTROWBMU-IUCAKERBSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 52.60
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 [(1R,4R)-4-propan-2-yloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,4R)-4-propan-2-yloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate (CID 10491002) is [(1R,4R)-4-propan-2-yloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,4R)-4-propan-2-yloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,4R)-4-propan-2-yloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate is CC(C)O[C@H]1C=C[C@H](OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [(1R,4R)-4-propan-2-yloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is USYAMQBTROWBMU-IUCAKERBSA-N. The full InChI is InChI=1S/C11H15F3O3/c1-7(2)16-8-3-5-9(6-4-8)17-10(15)11(12,13)14/h3,5,7-9H,4,6H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of [(1R,4R)-4-propan-2-yloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
[(1R,4R)-4-propan-2-yloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 252.23 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-4-propan-2-yloxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 10491002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).