tert-butyl 2-(1-acetyl-4,4-difluorocyclohexyl)acetate;tert-butyl 2-(1-acetyl-4-oxocyclohexyl)acetate;4,4-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylic acid;1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxocyclohexane-1-carboxylic acid

C54H84F4O16 — CID 160754945

About tert-butyl 2-(1-acetyl-4,4-difluorocyclohexyl)acetate;tert-butyl 2-(1-acetyl-4-oxocyclohexyl)acetate;4,4-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylic acid;1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxocyclohexane-1-carboxylic acid

tert-butyl 2-(1-acetyl-4,4-difluorocyclohexyl)acetate;tert-butyl 2-(1-acetyl-4-oxocyclohexyl)acetate;4,4-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylic acid;1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxocyclohexane-1-carboxylic acid (PubChem CID 160754945) has the molecular formula C54H84F4O16 and a molecular weight of 1065.24 g/mol. Its IUPAC name is tert-butyl 2-(1-acetyl-4,4-difluorocyclohexyl)acetate;tert-butyl 2-(1-acetyl-4-oxocyclohexyl)acetate;4,4-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylic acid;1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxocyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 2-(1-acetyl-4,4-difluorocyclohexyl)acetate;tert-butyl 2-(1-acetyl-4-oxocyclohexyl)acetate;4,4-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylic acid;1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxocyclohexane-1-carboxylic acid
• PubChem CID: 160754945
• Molecular Formula: C54H84F4O16
• Molecular Weight: 1065.24 g/mol
• Exact Mass: 1064.57
• IUPAC Name: tert-butyl 2-(1-acetyl-4,4-difluorocyclohexyl)acetate;tert-butyl 2-(1-acetyl-4-oxocyclohexyl)acetate;4,4-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylic acid;1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxocyclohexane-1-carboxylic acid
• SMILES: CC(=O)C1(CC(=O)OC(C)(C)C)CCC(=O)CC1.CC(=O)C1(CC(=O)OC(C)(C)C)CCC(F)(F)CC1.CC(C)(C)OC(=O)CC1(C(=O)O)CCC(=O)CC1.CC(C)(C)OC(=O)CC1(C(=O)O)CCC(F)(F)CC1
• InChI: InChI=1S/C14H22F2O3.C14H22O4.C13H20F2O4.C13H20O5/c1-10(17)13(5-7-14(15,16)8-6-13)9-11(18)19-12(2,3)4;1-10(15)14(7-5-11(16)6-8-14)9-12(17)18-13(2,3)4;1-11(2,3)19-9(16)8-12(10(17)18)4-6-13(14,15)7-5-12;1-12(2,3)18-10(15)8-13(11(16)17)6-4-9(14)5-7-13/h5-9H2,1-4H3;5-9H2,1-4H3;4-8H2,1-3H3,(H,17,18);4-8H2,1-3H3,(H,16,17)
• InChIKey: RXHOVIJKPDJNEV-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 248.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.24
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-acetyl-4,4-difluorocyclohexyl)acetate;tert-butyl 2-(1-acetyl-4-oxocyclohexyl)acetate;4,4-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylic acid;1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxocyclohexane-1-carboxylic acid?

The IUPAC name of tert-butyl 2-(1-acetyl-4,4-difluorocyclohexyl)acetate;tert-butyl 2-(1-acetyl-4-oxocyclohexyl)acetate;4,4-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylic acid;1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxocyclohexane-1-carboxylic acid (CID 160754945) is tert-butyl 2-(1-acetyl-4,4-difluorocyclohexyl)acetate;tert-butyl 2-(1-acetyl-4-oxocyclohexyl)acetate;4,4-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylic acid;1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxocyclohexane-1-carboxylic acid.

What is the SMILES notation for tert-butyl 2-(1-acetyl-4,4-difluorocyclohexyl)acetate;tert-butyl 2-(1-acetyl-4-oxocyclohexyl)acetate;4,4-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylic acid;1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxocyclohexane-1-carboxylic acid?

The canonical SMILES for tert-butyl 2-(1-acetyl-4,4-difluorocyclohexyl)acetate;tert-butyl 2-(1-acetyl-4-oxocyclohexyl)acetate;4,4-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylic acid;1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxocyclohexane-1-carboxylic acid is CC(=O)C1(CC(=O)OC(C)(C)C)CCC(=O)CC1.CC(=O)C1(CC(=O)OC(C)(C)C)CCC(F)(F)CC1.CC(C)(C)OC(=O)CC1(C(=O)O)CCC(=O)CC1.CC(C)(C)OC(=O)CC1(C(=O)O)CCC(F)(F)CC1.

What is the InChIKey of tert-butyl 2-(1-acetyl-4,4-difluorocyclohexyl)acetate;tert-butyl 2-(1-acetyl-4-oxocyclohexyl)acetate;4,4-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylic acid;1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxocyclohexane-1-carboxylic acid?

The InChIKey is RXHOVIJKPDJNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O3.C14H22O4.C13H20F2O4.C13H20O5/c1-10(17)13(5-7-14(15,16)8-6-13)9-11(18)19-12(2,3)4;1-10(15)14(7-5-11(16)6-8-14)9-12(17)18-13(2,3)4;1-11(2,3)19-9(16)8-12(10(17)18)4-6-13(14,15)7-5-12;1-12(2,3)18-10(15)8-13(11(16)17)6-4-9(14)5-7-13/h5-9H2,1-4H3;5-9H2,1-4H3;4-8H2,1-3H3,(H,17,18);4-8H2,1-3H3,(H,16,17).

What are the key properties of tert-butyl 2-(1-acetyl-4,4-difluorocyclohexyl)acetate;tert-butyl 2-(1-acetyl-4-oxocyclohexyl)acetate;4,4-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylic acid;1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxocyclohexane-1-carboxylic acid?

tert-butyl 2-(1-acetyl-4,4-difluorocyclohexyl)acetate;tert-butyl 2-(1-acetyl-4-oxocyclohexyl)acetate;4,4-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylic acid;1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxocyclohexane-1-carboxylic acid has a molecular weight of 1065.24 g/mol, XLogP of 10.87, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(1-acetyl-4,4-difluorocyclohexyl)acetate;tert-butyl 2-(1-acetyl-4-oxocyclohexyl)acetate;4,4-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylic acid;1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 160754945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).