[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylhexanoate;[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate;methane;hexakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate)

C145H236F14O32 — CID 160666262

About [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylhexanoate;[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate;methane;hexakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate)

[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylhexanoate;[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate;methane;hexakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate) (PubChem CID 160666262) has the molecular formula C145H236F14O32 and a molecular weight of 2757.42 g/mol. Its IUPAC name is [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylhexanoate;[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate;methane;hexakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate).

Molecular Properties

• Compound Name: [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylhexanoate;[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate;methane;hexakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate)
• PubChem CID: 160666262
• Molecular Formula: C145H236F14O32
• Molecular Weight: 2757.42 g/mol
• Exact Mass: 2755.66
• IUPAC Name: [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylhexanoate;[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate;methane;hexakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate)
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.CC(C)(F)C(=O)OCC(=O)OCC12CC3CC(CC(C3)C1)C2.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)OC1(C)C2CC3CC(C2)CC1C3.CCCCC(C)(F)C(=O)OCC(=O)OCC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C20H31FO4.C17H25FO4.6C16H22F2O4.12CH4/c1-3-4-5-19(2,21)18(23)24-12-17(22)25-13-20-9-14-6-15(10-20)8-16(7-14)11-20;1-16(2,18)15(20)21-9-14(19)22-10-17-6-11-3-12(7-17)5-13(4-11)8-17;6*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;;;;;;;;;;;;/h14-16H,3-13H2,1-2H3;11-13H,3-10H2,1-2H3;6*9-12H,3-8H2,1-2H3;12*1H4
• InChIKey: RMILSCKUMXOUQD-UHFFFAOYSA-N
• XLogP: 32.53
• TPSA: 420.80 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 37
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2757.42
LogP ≤ 5	32.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylhexanoate;[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate;methane;hexakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate)?

The IUPAC name of [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylhexanoate;[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate;methane;hexakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate) (CID 160666262) is [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylhexanoate;[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate;methane;hexakis([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-methylhexanoate;[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate;methane;hexakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate)?

The canonical SMILES for [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylhexanoate;[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate;methane;hexakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate) is C.C.C.C.C.C.C.C.C.C.C.C.CC(C)(F)C(=O)OCC(=O)OCC12CC3CC(CC(C3)C1)C2.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)OC1(C)C2CC3CC(C2)CC1C3.CCCCC(C)(F)C(=O)OCC(=O)OCC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylhexanoate;[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate;methane;hexakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate)?

The InChIKey is RMILSCKUMXOUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FO4.C17H25FO4.6C16H22F2O4.12CH4/c1-3-4-5-19(2,21)18(23)24-12-17(22)25-13-20-9-14-6-15(10-20)8-16(7-14)11-20;1-16(2,18)15(20)21-9-14(19)22-10-17-6-11-3-12(7-17)5-13(4-11)8-17;6*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;;;;;;;;;;;;/h14-16H,3-13H2,1-2H3;11-13H,3-10H2,1-2H3;6*9-12H,3-8H2,1-2H3;12*1H4.

What are the key properties of [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylhexanoate;[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate;methane;hexakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate)?

[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylhexanoate;[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate;methane;hexakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate) has a molecular weight of 2757.42 g/mol, XLogP of 32.53, 37 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylhexanoate;[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate;methane;hexakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate) is sourced from PubChem (CID 160666262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).