[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methyloctanoate;[3-[[2-(2,2-difluoropropanoyloxy)acetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;pentakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate)

C126H179F13O30 — CID 160762689

About [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methyloctanoate;[3-[[2-(2,2-difluoropropanoyloxy)acetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;pentakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate)

[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methyloctanoate;[3-[[2-(2,2-difluoropropanoyloxy)acetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;pentakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate) (PubChem CID 160762689) has the molecular formula C126H179F13O30 and a molecular weight of 2420.76 g/mol. Its IUPAC name is [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methyloctanoate;[3-[[2-(2,2-difluoropropanoyloxy)acetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;pentakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate).

Molecular Properties

• Compound Name: [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methyloctanoate;[3-[[2-(2,2-difluoropropanoyloxy)acetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;pentakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate)
• PubChem CID: 160762689
• Molecular Formula: C126H179F13O30
• Molecular Weight: 2420.76 g/mol
• Exact Mass: 2419.23
• IUPAC Name: [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methyloctanoate;[3-[[2-(2,2-difluoropropanoyloxy)acetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;pentakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate)
• SMILES: CC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCC(=O)OCC12CC3CC(C1)CC(COC(=O)C1CCCCC1)(C3)C2.CCCCCCC(C)(F)C(=O)OCC(=O)OCC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C24H34F2O6.C22H35FO4.5C16H22F2O4/c1-22(25,26)21(29)30-12-19(27)31-14-23-8-16-7-17(9-23)11-24(10-16,13-23)15-32-20(28)18-5-3-2-4-6-18;1-3-4-5-6-7-21(2,23)20(25)26-14-19(24)27-15-22-11-16-8-17(12-22)10-18(9-16)13-22;5*1-15(22-13(19)8-21-14(20)16(2,17)18)11-4-9-3-10(6-11)7-12(15)5-9/h16-18H,2-15H2,1H3;16-18H,3-15H2,1-2H3;5*9-12H,3-8H2,1-2H3
• InChIKey: RYGRMPQMQKRHHX-UHFFFAOYSA-N
• XLogP: 24.14
• TPSA: 394.50 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 38
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2420.76
LogP ≤ 5	24.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methyloctanoate;[3-[[2-(2,2-difluoropropanoyloxy)acetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;pentakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate)?

The IUPAC name of [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methyloctanoate;[3-[[2-(2,2-difluoropropanoyloxy)acetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;pentakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate) (CID 160762689) is [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methyloctanoate;[3-[[2-(2,2-difluoropropanoyloxy)acetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;pentakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate).

What is the SMILES notation for [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methyloctanoate;[3-[[2-(2,2-difluoropropanoyloxy)acetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;pentakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate)?

The canonical SMILES for [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methyloctanoate;[3-[[2-(2,2-difluoropropanoyloxy)acetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;pentakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate) is CC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCC(=O)OCC12CC3CC(C1)CC(COC(=O)C1CCCCC1)(C3)C2.CCCCCCC(C)(F)C(=O)OCC(=O)OCC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methyloctanoate;[3-[[2-(2,2-difluoropropanoyloxy)acetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;pentakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate)?

The InChIKey is RYGRMPQMQKRHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2O6.C22H35FO4.5C16H22F2O4/c1-22(25,26)21(29)30-12-19(27)31-14-23-8-16-7-17(9-23)11-24(10-16,13-23)15-32-20(28)18-5-3-2-4-6-18;1-3-4-5-6-7-21(2,23)20(25)26-14-19(24)27-15-22-11-16-8-17(12-22)10-18(9-16)13-22;5*1-15(22-13(19)8-21-14(20)16(2,17)18)11-4-9-3-10(6-11)7-12(15)5-9/h16-18H,2-15H2,1H3;16-18H,3-15H2,1-2H3;5*9-12H,3-8H2,1-2H3.

What are the key properties of [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methyloctanoate;[3-[[2-(2,2-difluoropropanoyloxy)acetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;pentakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate)?

[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methyloctanoate;[3-[[2-(2,2-difluoropropanoyloxy)acetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;pentakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate) has a molecular weight of 2420.76 g/mol, XLogP of 24.14, 38 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methyloctanoate;[3-[[2-(2,2-difluoropropanoyloxy)acetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;pentakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate) is sourced from PubChem (CID 160762689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).