1-(1-adamantyl)-2-cyclopentyl-2-fluoropropan-1-one;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-cyclohexyl-2-fluoro-2,4-dimethylpentan-3-one;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2,2-dimethylbutanoate;2-fluoro-2-methylpentane;tris(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one)

C148H237F4O21S5+5 — CID 161052890

About 1-(1-adamantyl)-2-cyclopentyl-2-fluoropropan-1-one;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-cyclohexyl-2-fluoro-2,4-dimethylpentan-3-one;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2,2-dimethylbutanoate;2-fluoro-2-methylpentane;tris(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one)

1-(1-adamantyl)-2-cyclopentyl-2-fluoropropan-1-one;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-cyclohexyl-2-fluoro-2,4-dimethylpentan-3-one;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2,2-dimethylbutanoate;2-fluoro-2-methylpentane;tris(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one) (PubChem CID 161052890) has the molecular formula C148H237F4O21S5+5 and a molecular weight of 2588.83 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-cyclopentyl-2-fluoropropan-1-one;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-cyclohexyl-2-fluoro-2,4-dimethylpentan-3-one;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2,2-dimethylbutanoate;2-fluoro-2-methylpentane;tris(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one).

Molecular Properties

• Compound Name: 1-(1-adamantyl)-2-cyclopentyl-2-fluoropropan-1-one;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-cyclohexyl-2-fluoro-2,4-dimethylpentan-3-one;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2,2-dimethylbutanoate;2-fluoro-2-methylpentane;tris(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one)
• PubChem CID: 161052890
• Molecular Formula: C148H237F4O21S5+5
• Molecular Weight: 2588.83 g/mol
• Exact Mass: 2586.60
• IUPAC Name: 1-(1-adamantyl)-2-cyclopentyl-2-fluoropropan-1-one;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-cyclohexyl-2-fluoro-2,4-dimethylpentan-3-one;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2,2-dimethylbutanoate;2-fluoro-2-methylpentane;tris(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one)
• SMILES: CC(C)C(=O)C(C)(F)CC1CCCCC1.CC(F)(C(=O)C12CC3CC(CC(C3)C1)C2)C1CCCC1.CCCC(C)(C)F.CCCCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.CCCCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.CCOC(=O)C(C)(C)CC.CCOC(=O)C(C)(F)CC1CCCCC1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1
• InChI: InChI=1S/2C20H31O3S.C18H27FO.3C17H25O3S.C13H23FO.C12H21FO2.C8H16O2.C6H13F/c2*1-5-6-11-23-17-9-7-16(8-10-17)18(21)19(20(2,3)4)24-14-12-22-13-15-24;1-17(19,15-4-2-3-5-15)16(20)18-9-12-6-13(10-18)8-14(7-12)11-18;3*1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;1-10(2)12(15)13(3,14)9-11-7-5-4-6-8-11;1-3-15-11(14)12(2,13)9-10-7-5-4-6-8-10;1-5-8(3,4)7(9)10-6-2;1-4-5-6(2,3)7/h2*7-10,19H,5-6,11-15H2,1-4H3;12-15H,2-11H2,1H3;3*5-8,16H,9-12H2,1-4H3;10-11H,4-9H2,1-3H3;10H,3-9H2,1-2H3;5-6H2,1-4H3;4-5H2,1-3H3/q2*+1;;3*+1
• InChIKey: UCJGQWGQYALZBV-UHFFFAOYSA-N
• XLogP: 33.41
• TPSA: 264.39 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 42
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2588.83
LogP ≤ 5	33.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-cyclopentyl-2-fluoropropan-1-one;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-cyclohexyl-2-fluoro-2,4-dimethylpentan-3-one;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2,2-dimethylbutanoate;2-fluoro-2-methylpentane;tris(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one)?

The IUPAC name of 1-(1-adamantyl)-2-cyclopentyl-2-fluoropropan-1-one;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-cyclohexyl-2-fluoro-2,4-dimethylpentan-3-one;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2,2-dimethylbutanoate;2-fluoro-2-methylpentane;tris(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one) (CID 161052890) is 1-(1-adamantyl)-2-cyclopentyl-2-fluoropropan-1-one;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-cyclohexyl-2-fluoro-2,4-dimethylpentan-3-one;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2,2-dimethylbutanoate;2-fluoro-2-methylpentane;tris(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one).

What is the SMILES notation for 1-(1-adamantyl)-2-cyclopentyl-2-fluoropropan-1-one;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-cyclohexyl-2-fluoro-2,4-dimethylpentan-3-one;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2,2-dimethylbutanoate;2-fluoro-2-methylpentane;tris(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one)?

The canonical SMILES for 1-(1-adamantyl)-2-cyclopentyl-2-fluoropropan-1-one;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-cyclohexyl-2-fluoro-2,4-dimethylpentan-3-one;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2,2-dimethylbutanoate;2-fluoro-2-methylpentane;tris(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one) is CC(C)C(=O)C(C)(F)CC1CCCCC1.CC(F)(C(=O)C12CC3CC(CC(C3)C1)C2)C1CCCC1.CCCC(C)(C)F.CCCCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.CCCCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.CCOC(=O)C(C)(C)CC.CCOC(=O)C(C)(F)CC1CCCCC1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.

What is the InChIKey of 1-(1-adamantyl)-2-cyclopentyl-2-fluoropropan-1-one;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-cyclohexyl-2-fluoro-2,4-dimethylpentan-3-one;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2,2-dimethylbutanoate;2-fluoro-2-methylpentane;tris(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one)?

The InChIKey is UCJGQWGQYALZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H31O3S.C18H27FO.3C17H25O3S.C13H23FO.C12H21FO2.C8H16O2.C6H13F/c2*1-5-6-11-23-17-9-7-16(8-10-17)18(21)19(20(2,3)4)24-14-12-22-13-15-24;1-17(19,15-4-2-3-5-15)16(20)18-9-12-6-13(10-18)8-14(7-12)11-18;3*1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;1-10(2)12(15)13(3,14)9-11-7-5-4-6-8-11;1-3-15-11(14)12(2,13)9-10-7-5-4-6-8-10;1-5-8(3,4)7(9)10-6-2;1-4-5-6(2,3)7/h2*7-10,19H,5-6,11-15H2,1-4H3;12-15H,2-11H2,1H3;3*5-8,16H,9-12H2,1-4H3;10-11H,4-9H2,1-3H3;10H,3-9H2,1-2H3;5-6H2,1-4H3;4-5H2,1-3H3/q2*+1;;3*+1;;;;.

What are the key properties of 1-(1-adamantyl)-2-cyclopentyl-2-fluoropropan-1-one;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-cyclohexyl-2-fluoro-2,4-dimethylpentan-3-one;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2,2-dimethylbutanoate;2-fluoro-2-methylpentane;tris(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one)?

1-(1-adamantyl)-2-cyclopentyl-2-fluoropropan-1-one;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-cyclohexyl-2-fluoro-2,4-dimethylpentan-3-one;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2,2-dimethylbutanoate;2-fluoro-2-methylpentane;tris(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one) has a molecular weight of 2588.83 g/mol, XLogP of 33.41, 42 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-2-cyclopentyl-2-fluoropropan-1-one;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-cyclohexyl-2-fluoro-2,4-dimethylpentan-3-one;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2,2-dimethylbutanoate;2-fluoro-2-methylpentane;tris(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one) is sourced from PubChem (CID 161052890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).