2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate

C56H87F2O12S- — CID 91595183

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 91595183) has the molecular formula C56H87F2O12S- and a molecular weight of 1022.36 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate
• PubChem CID: 91595183
• Molecular Formula: C56H87F2O12S-
• Molecular Weight: 1022.36 g/mol
• Exact Mass: 1021.59
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc2cc(O)ccc2c1.CCC1(OC(=O)C(C)(C)CC)CCCC1
• InChI: InChI=1S/C19H32O2.C14H16O.C13H24O2.C10H16F2O7S/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17/h13-15H,6-12H2,1-5H3;4-10,15H,3H2,1-2H3;5-10H2,1-4H3;4-6H2,1-3H3,(H,15,16,17)/p-1
• InChIKey: QGOLDIPSEFKIAH-UHFFFAOYSA-M
• XLogP: 13.36
• TPSA: 182.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.36
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate (CID 91595183) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate.

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc2cc(O)ccc2c1.CCC1(OC(=O)C(C)(C)CC)CCCC1.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate?

The InChIKey is QGOLDIPSEFKIAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32O2.C14H16O.C13H24O2.C10H16F2O7S/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17/h13-15H,6-12H2,1-5H3;4-10,15H,3H2,1-2H3;5-10H2,1-4H3;4-6H2,1-3H3,(H,15,16,17)/p-1.

What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate?

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 1022.36 g/mol, XLogP of 13.36, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 91595183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).