2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-(2-cyclopropylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate

C127H222O20 — CID 159544721

About 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-(2-cyclopropylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;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;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-(2-cyclopropylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate (PubChem CID 159544721) has the molecular formula C127H222O20 and a molecular weight of 2069.15 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-(2-cyclopropylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;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;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-(2-cyclopropylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
• PubChem CID: 159544721
• Molecular Formula: C127H222O20
• Molecular Weight: 2069.15 g/mol
• Exact Mass: 2067.64
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-(2-cyclopropylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;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.CC.CC.CC.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.CCC(C)(C)C(=O)OCC(=O)OC(C)(C)C1CC1.CCC(C)(C)C(=O)OCC(=O)OC(C)(C)C1CCCCC1
• InChI: InChI=1S/C30H46O4.C28H42O4.C24H38O4.C17H30O4.C14H24O4.7C2H6/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;1-6-16(2,3)15(19)20-12-14(18)21-17(4,5)13-10-8-7-9-11-13;1-6-13(2,3)12(16)17-9-11(15)18-14(4,5)10-7-8-10;7*1-2/h19-23H,6-18H2,1-5H3;17-22H,5-16H2,1-4H3;17-18H,5-16H2,1-4H3;13H,6-12H2,1-5H3;10H,6-9H2,1-5H3;7*1-2H3
• InChIKey: MEQRLDRYRPZKQV-UHFFFAOYSA-N
• XLogP: 32.23
• TPSA: 263.00 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2069.15
LogP ≤ 5	32.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-(2-cyclopropylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;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;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-(2-cyclopropylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate (CID 159544721) is 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-(2-cyclopropylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;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;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-(2-cyclopropylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;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;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-(2-cyclopropylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;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.CC.CC.CC.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.CCC(C)(C)C(=O)OCC(=O)OC(C)(C)C1CC1.CCC(C)(C)C(=O)OCC(=O)OC(C)(C)C1CCCCC1.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-(2-cyclopropylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?

The InChIKey is MEQRLDRYRPZKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O4.C28H42O4.C24H38O4.C17H30O4.C14H24O4.7C2H6/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;1-6-16(2,3)15(19)20-12-14(18)21-17(4,5)13-10-8-7-9-11-13;1-6-13(2,3)12(16)17-9-11(15)18-14(4,5)10-7-8-10;7*1-2/h19-23H,6-18H2,1-5H3;17-22H,5-16H2,1-4H3;17-18H,5-16H2,1-4H3;13H,6-12H2,1-5H3;10H,6-9H2,1-5H3;7*1-2H3.

What are the key properties of 2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-(2-cyclopropylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;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;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-(2-cyclopropylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;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 2069.15 g/mol, XLogP of 32.23, 28 rotatable bonds, 0 hydrogen bond donors, and 20 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;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-(2-cyclopropylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;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 159544721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).