(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) 2,2-dimethylbutanoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate

C44H77F3O9 — CID 158689232

About (1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) 2,2-dimethylbutanoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate

(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) 2,2-dimethylbutanoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 158689232) has the molecular formula C44H77F3O9 and a molecular weight of 807.08 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) 2,2-dimethylbutanoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) 2,2-dimethylbutanoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
• PubChem CID: 158689232
• Molecular Formula: C44H77F3O9
• Molecular Weight: 807.08 g/mol
• Exact Mass: 806.55
• IUPAC Name: (1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) 2,2-dimethylbutanoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
• SMILES: C.C.CCC(C)(C)C(=O)OC12CC3OC(=O)C(C1)C3C2.CCC(C)(C)C(=O)OC1CCC(C(C)(O)C(F)(F)F)CC1.CCC1(OC(=O)C(C)(C)CC)CCCC1
• InChI: InChI=1S/C15H25F3O3.C14H20O4.C13H24O2.2CH4/c1-5-13(2,3)12(19)21-11-8-6-10(7-9-11)14(4,20)15(16,17)18;1-4-13(2,3)12(16)18-14-5-8-9(6-14)11(15)17-10(8)7-14;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;;/h10-11,20H,5-9H2,1-4H3;8-10H,4-7H2,1-3H3;5-10H2,1-4H3;2*1H4
• InChIKey: IGDAYRLNZONZGS-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.08
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) 2,2-dimethylbutanoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate?

The IUPAC name of (1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) 2,2-dimethylbutanoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate (CID 158689232) is (1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) 2,2-dimethylbutanoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate.

What is the SMILES notation for (1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) 2,2-dimethylbutanoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate?

The canonical SMILES for (1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) 2,2-dimethylbutanoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate is C.C.CCC(C)(C)C(=O)OC12CC3OC(=O)C(C1)C3C2.CCC(C)(C)C(=O)OC1CCC(C(C)(O)C(F)(F)F)CC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.

What is the InChIKey of (1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) 2,2-dimethylbutanoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate?

The InChIKey is IGDAYRLNZONZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3O3.C14H20O4.C13H24O2.2CH4/c1-5-13(2,3)12(19)21-11-8-6-10(7-9-11)14(4,20)15(16,17)18;1-4-13(2,3)12(16)18-14-5-8-9(6-14)11(15)17-10(8)7-14;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;;/h10-11,20H,5-9H2,1-4H3;8-10H,4-7H2,1-3H3;5-10H2,1-4H3;2*1H4.

What are the key properties of (1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) 2,2-dimethylbutanoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate?

(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) 2,2-dimethylbutanoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 807.08 g/mol, XLogP of 10.86, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) 2,2-dimethylbutanoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 158689232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).