[2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoropropanoate

C64H98F8O16 — CID 123271127

About [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoropropanoate

[2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoropropanoate (PubChem CID 123271127) has the molecular formula C64H98F8O16 and a molecular weight of 1275.46 g/mol. Its IUPAC name is [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoropropanoate.

Molecular Properties

• Compound Name: [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoropropanoate
• PubChem CID: 123271127
• Molecular Formula: C64H98F8O16
• Molecular Weight: 1275.46 g/mol
• Exact Mass: 1274.67
• IUPAC Name: [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoropropanoate
• SMILES: CCCCC1(OC(=O)COC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCCCC1(OC(=O)COC(=O)C(C)(F)F)CC2CCC1C2.CCCCC1(OC(=O)COC(=O)C(C)(F)F)CCCC1.CCCCC1(OC(=O)COC(=O)C(C)(F)F)CCCCC1
• InChI: InChI=1S/C19H28F2O4.C16H24F2O4.C15H24F2O4.C14H22F2O4/c1-3-4-5-19(25-16(22)11-24-17(23)18(2,20)21)14-7-12-6-13(9-14)10-15(19)8-12;1-3-4-7-16(9-11-5-6-12(16)8-11)22-13(19)10-21-14(20)15(2,17)18;1-3-4-8-15(9-6-5-7-10-15)21-12(18)11-20-13(19)14(2,16)17;1-3-4-7-14(8-5-6-9-14)20-11(17)10-19-12(18)13(2,15)16/h12-15H,3-11H2,1-2H3;11-12H,3-10H2,1-2H3;3-11H2,1-2H3;3-10H2,1-2H3
• InChIKey: BAGUMLAFOCDOIF-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 210.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.46
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoropropanoate?

The IUPAC name of [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoropropanoate (CID 123271127) is [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoropropanoate.

What is the SMILES notation for [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoropropanoate?

The canonical SMILES for [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoropropanoate is CCCCC1(OC(=O)COC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCCCC1(OC(=O)COC(=O)C(C)(F)F)CC2CCC1C2.CCCCC1(OC(=O)COC(=O)C(C)(F)F)CCCC1.CCCCC1(OC(=O)COC(=O)C(C)(F)F)CCCCC1.

What is the InChIKey of [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoropropanoate?

The InChIKey is BAGUMLAFOCDOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2O4.C16H24F2O4.C15H24F2O4.C14H22F2O4/c1-3-4-5-19(25-16(22)11-24-17(23)18(2,20)21)14-7-12-6-13(9-14)10-15(19)8-12;1-3-4-7-16(9-11-5-6-12(16)8-11)22-13(19)10-21-14(20)15(2,17)18;1-3-4-8-15(9-6-5-7-10-15)21-12(18)11-20-13(19)14(2,16)17;1-3-4-7-14(8-5-6-9-14)20-11(17)10-19-12(18)13(2,15)16/h12-15H,3-11H2,1-2H3;11-12H,3-10H2,1-2H3;3-11H2,1-2H3;3-10H2,1-2H3.

What are the key properties of [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoropropanoate?

[2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoropropanoate has a molecular weight of 1275.46 g/mol, XLogP of 14.44, 28 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[2-(1-butylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoropropanoate is sourced from PubChem (CID 123271127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).