2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate

C111H184O16 — CID 158933450

About 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate

2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate (PubChem CID 158933450) has the molecular formula C111H184O16 and a molecular weight of 1774.68 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate.

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
• PubChem CID: 158933450
• Molecular Formula: C111H184O16
• Molecular Weight: 1774.68 g/mol
• Exact Mass: 1773.36
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
• SMILES: CC.CC.CC.CC.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)(C)C)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)(C)C14CC5CC(CC(C5)C1)C4)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1(C)CCCCC1)(C3)C2
• InChI: InChI=1S/C30H46O4.C28H42O4.C24H38O4.C21H34O4.4C2H6/c1-6-26(2,3)24(31)34-30-16-22-10-23(17-30)12-28(11-22,18-30)25(32)33-27(4,5)29-13-19-7-20(14-29)9-21(8-19)15-29;1-5-25(2,3)23(29)32-28-14-19-7-20(15-28)13-27(12-19,16-28)24(30)31-26(4)21-8-17-6-18(10-21)11-22(26)9-17;1-5-21(2,3)19(25)28-24-14-17-11-18(15-24)13-23(12-17,16-24)20(26)27-22(4)9-7-6-8-10-22;1-7-19(5,6)16(22)25-21-11-14-8-15(12-21)10-20(9-14,13-21)17(23)24-18(2,3)4;4*1-2/h19-23H,6-18H2,1-5H3;17-22H,5-16H2,1-4H3;17-18H,5-16H2,1-4H3;14-15H,7-13H2,1-6H3;4*1-2H3
• InChIKey: JJIWBULALZGPME-UHFFFAOYSA-N
• XLogP: 27.23
• TPSA: 210.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1774.68
LogP ≤ 5	27.23
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-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate (CID 158933450) is 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate.

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate is CC.CC.CC.CC.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)(C)C)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)(C)C14CC5CC(CC(C5)C1)C4)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1(C)CCCCC1)(C3)C2.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?

The InChIKey is JJIWBULALZGPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O4.C28H42O4.C24H38O4.C21H34O4.4C2H6/c1-6-26(2,3)24(31)34-30-16-22-10-23(17-30)12-28(11-22,18-30)25(32)33-27(4,5)29-13-19-7-20(14-29)9-21(8-19)15-29;1-5-25(2,3)23(29)32-28-14-19-7-20(15-28)13-27(12-19,16-28)24(30)31-26(4)21-8-17-6-18(10-21)11-22(26)9-17;1-5-21(2,3)19(25)28-24-14-17-11-18(15-24)13-23(12-17,16-24)20(26)27-22(4)9-7-6-8-10-22;1-7-19(5,6)16(22)25-21-11-14-8-15(12-21)10-20(9-14,13-21)17(23)24-18(2,3)4;4*1-2/h19-23H,6-18H2,1-5H3;17-22H,5-16H2,1-4H3;17-18H,5-16H2,1-4H3;14-15H,7-13H2,1-6H3;4*1-2H3.

What are the key properties of 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?

2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate has a molecular weight of 1774.68 g/mol, XLogP of 27.23, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 158933450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).