1-but-3-enyl-2-chloro-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one

C17H22ClF3O3 — CID 73016245

About 1-but-3-enyl-2-chloro-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one

1-but-3-enyl-2-chloro-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 73016245) has the molecular formula C17H22ClF3O3 and a molecular weight of 366.81 g/mol. Its IUPAC name is 1-but-3-enyl-2-chloro-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

• Compound Name: 1-but-3-enyl-2-chloro-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
• PubChem CID: 73016245
• Molecular Formula: C17H22ClF3O3
• Molecular Weight: 366.81 g/mol
• Exact Mass: 366.12
• IUPAC Name: 1-but-3-enyl-2-chloro-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
• SMILES: C=CCCC12OC(C=C1C)C(OCC(F)(F)F)(C(C)C)C(=O)C2Cl
• InChI: InChI=1S/C17H22ClF3O3/c1-5-6-7-15-11(4)8-12(24-15)17(10(2)3,14(22)13(15)18)23-9-16(19,20)21/h5,8,10,12-13H,1,6-7,9H2,2-4H3
• InChIKey: SKSGCXMRNUUGGL-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.81
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-2-chloro-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one?

The IUPAC name of 1-but-3-enyl-2-chloro-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 73016245) is 1-but-3-enyl-2-chloro-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one.

What is the SMILES notation for 1-but-3-enyl-2-chloro-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one?

The canonical SMILES for 1-but-3-enyl-2-chloro-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one is C=CCCC12OC(C=C1C)C(OCC(F)(F)F)(C(C)C)C(=O)C2Cl.

What is the InChIKey of 1-but-3-enyl-2-chloro-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one?

The InChIKey is SKSGCXMRNUUGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF3O3/c1-5-6-7-15-11(4)8-12(24-15)17(10(2)3,14(22)13(15)18)23-9-16(19,20)21/h5,8,10,12-13H,1,6-7,9H2,2-4H3.

What are the key properties of 1-but-3-enyl-2-chloro-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one?

1-but-3-enyl-2-chloro-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 366.81 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-but-3-enyl-2-chloro-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 73016245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).