2-(3-Methylbut-2-enyl)-3-propan-2-yloxy-6-(trifluoromethyl)cyclohex-2-en-1-one

C15H21F3O2 — CID 141519630

IUPAC2-(3-methylbut-2-enyl)-3-propan-2-yloxy-6-(trifluoromethyl)cyclohex-2-en-1-one
SMILESCC(C)OC1=C(C(=O)C(CC1)C(F)(F)F)CC=C(C)C
InChIInChI=1S/C15H21F3O2/c1-9(2)5-6-11-13(20-10(3)4)8-7-12(14(11)19)15(16,17)18/h5,10,12H,6-8H2,1-4H3
InChIKeyRLBHIKRRUUPSNE-UHFFFAOYSA-N
MW290.32 g/mol
LogP4.50
Rot. Bonds4

About 2-(3-Methylbut-2-enyl)-3-propan-2-yloxy-6-(trifluoromethyl)cyclohex-2-en-1-one

2-(3-Methylbut-2-enyl)-3-propan-2-yloxy-6-(trifluoromethyl)cyclohex-2-en-1-one (PubChem CID 141519630) has the molecular formula C15H21F3O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-(3-methylbut-2-enyl)-3-propan-2-yloxy-6-(trifluoromethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(3-Methylbut-2-enyl)-3-propan-2-yloxy-6-(trifluoromethyl)cyclohex-2-en-1-one
PubChem CID141519630
Molecular FormulaC15H21F3O2
Molecular Weight290.32 g/mol
Exact Mass290.15
IUPAC Name2-(3-methylbut-2-enyl)-3-propan-2-yloxy-6-(trifluoromethyl)cyclohex-2-en-1-one
SMILESCC(C)OC1=C(C(=O)C(CC1)C(F)(F)F)CC=C(C)C
InChIInChI=1S/C15H21F3O2/c1-9(2)5-6-11-13(20-10(3)4)8-7-12(14(11)19)15(16,17)18/h5,10,12H,6-8H2,1-4H3
InChIKeyRLBHIKRRUUPSNE-UHFFFAOYSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity427

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(3-Methylbut-2-enyl)-3-propan-2-yloxy-6-(trifluoromethyl)cyclohex-2-en-1-one?
The IUPAC name of 2-(3-Methylbut-2-enyl)-3-propan-2-yloxy-6-(trifluoromethyl)cyclohex-2-en-1-one (CID 141519630) is 2-(3-methylbut-2-enyl)-3-propan-2-yloxy-6-(trifluoromethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-(3-Methylbut-2-enyl)-3-propan-2-yloxy-6-(trifluoromethyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-(3-Methylbut-2-enyl)-3-propan-2-yloxy-6-(trifluoromethyl)cyclohex-2-en-1-one is CC(C)OC1=C(C(=O)C(CC1)C(F)(F)F)CC=C(C)C.
What is the InChIKey of 2-(3-Methylbut-2-enyl)-3-propan-2-yloxy-6-(trifluoromethyl)cyclohex-2-en-1-one?
The InChIKey is RLBHIKRRUUPSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O2/c1-9(2)5-6-11-13(20-10(3)4)8-7-12(14(11)19)15(16,17)18/h5,10,12H,6-8H2,1-4H3.
What are the key properties of 2-(3-Methylbut-2-enyl)-3-propan-2-yloxy-6-(trifluoromethyl)cyclohex-2-en-1-one?
2-(3-Methylbut-2-enyl)-3-propan-2-yloxy-6-(trifluoromethyl)cyclohex-2-en-1-one has a molecular weight of 290.32 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-Methylbut-2-enyl)-3-propan-2-yloxy-6-(trifluoromethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 141519630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).