1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;methane;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;2-(3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate

C118H228O12 — CID 159504215

About 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;methane;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;2-(3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate

1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;methane;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;2-(3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate (PubChem CID 159504215) has the molecular formula C118H228O12 and a molecular weight of 1839.11 g/mol. Its IUPAC name is 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;methane;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;2-(3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;methane;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;2-(3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
• PubChem CID: 159504215
• Molecular Formula: C118H228O12
• Molecular Weight: 1839.11 g/mol
• Exact Mass: 1837.72
• IUPAC Name: 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;methane;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;2-(3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CCC(C)(C)C(=O)OC(C)(C)C1C2CC3C4CC5CC3C1C(C5)C4C2.CCC(C)(C)C(=O)OC(C)(C)C1CC2CCC1C2.CCC(C)(C)C(=O)OC(C)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1(C)C2CC3C4CC5CC3C1C(C5)C4C2
• InChI: InChI=1S/C23H36O2.C21H32O2.C20H32O3.C18H30O3.C16H28O2.5C2H6.10CH4/c1-6-22(2,3)21(24)25-23(4,5)20-13-10-15-14-7-12-8-17(15)19(20)18(9-12)16(14)11-13;1-5-20(2,3)19(22)23-21(4)12-9-14-13-6-11-7-16(14)18(21)17(8-11)15(13)10-12;1-5-20(3,4)19(21)23-11(2)22-16-10-14-9-15(16)18-13-7-6-12(8-13)17(14)18;1-5-17(3,4)16(19)20-12(2)21-18-9-13-6-14(10-18)8-15(7-13)11-18;1-6-15(2,3)14(17)18-16(4,5)13-10-11-7-8-12(13)9-11;5*1-2;;;;;;;;;;/h12-20H,6-11H2,1-5H3;2*11-18H,5-10H2,1-4H3;12-15H,5-11H2,1-4H3;11-13H,6-10H2,1-5H3;5*1-2H3;10*1H4
• InChIKey: LZTTWCLEQIGTEH-UHFFFAOYSA-N
• XLogP: 34.35
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1839.11
LogP ≤ 5	34.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;methane;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;2-(3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate?

The IUPAC name of 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;methane;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;2-(3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate (CID 159504215) is 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;methane;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;2-(3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate.

What is the SMILES notation for 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;methane;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;2-(3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate?

The canonical SMILES for 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;methane;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;2-(3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CCC(C)(C)C(=O)OC(C)(C)C1C2CC3C4CC5CC3C1C(C5)C4C2.CCC(C)(C)C(=O)OC(C)(C)C1CC2CCC1C2.CCC(C)(C)C(=O)OC(C)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1(C)C2CC3C4CC5CC3C1C(C5)C4C2.

What is the InChIKey of 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;methane;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;2-(3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate?

The InChIKey is LZTTWCLEQIGTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2.C21H32O2.C20H32O3.C18H30O3.C16H28O2.5C2H6.10CH4/c1-6-22(2,3)21(24)25-23(4,5)20-13-10-15-14-7-12-8-17(15)19(20)18(9-12)16(14)11-13;1-5-20(2,3)19(22)23-21(4)12-9-14-13-6-11-7-16(14)18(21)17(8-11)15(13)10-12;1-5-20(3,4)19(21)23-11(2)22-16-10-14-9-15(16)18-13-7-6-12(8-13)17(14)18;1-5-17(3,4)16(19)20-12(2)21-18-9-13-6-14(10-18)8-15(7-13)11-18;1-6-15(2,3)14(17)18-16(4,5)13-10-11-7-8-12(13)9-11;5*1-2;;;;;;;;;;/h12-20H,6-11H2,1-5H3;2*11-18H,5-10H2,1-4H3;12-15H,5-11H2,1-4H3;11-13H,6-10H2,1-5H3;5*1-2H3;10*1H4.

What are the key properties of 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;methane;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;2-(3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate?

1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;methane;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;2-(3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 1839.11 g/mol, XLogP of 34.35, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;methane;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;2-(3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159504215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).