1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate

C75H146O11 — CID 162238096

About 1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate

1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate (PubChem CID 162238096) has the molecular formula C75H146O11 and a molecular weight of 1223.98 g/mol. Its IUPAC name is 1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
• PubChem CID: 162238096
• Molecular Formula: C75H146O11
• Molecular Weight: 1223.98 g/mol
• Exact Mass: 1223.09
• IUPAC Name: 1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 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.CCC(C)(C)C(=O)OC(C)OC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC(C)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC(C)OC1CC2CCC1C2.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1
• InChI: InChI=1S/C20H32O3.C18H30O3.C15H26O3.C14H26O2.8CH4/c1-5-20(3,4)19(21)23-11(2)22-16-10-14-9-15(16)18-13-7-6-12(8-13)17(14)18;1-5-18(3,4)17(19)21-11(2)20-16-14-7-12-6-13(9-14)10-15(16)8-12;1-5-15(3,4)14(16)18-10(2)17-13-9-11-6-7-12(13)8-11;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;;;;;;;;/h11-18H,5-10H2,1-4H3;11-16H,5-10H2,1-4H3;10-13H,5-9H2,1-4H3;11H,6-10H2,1-5H3;8*1H4
• InChIKey: ZWIIMOARRRNMMC-UHFFFAOYSA-N
• XLogP: 21.09
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.98
LogP ≤ 5	21.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate?

The IUPAC name of 1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate (CID 162238096) is 1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 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-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate?

The canonical SMILES for 1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 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.CCC(C)(C)C(=O)OC(C)OC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC(C)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC(C)OC1CC2CCC1C2.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.

What is the InChIKey of 1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate?

The InChIKey is ZWIIMOARRRNMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3.C18H30O3.C15H26O3.C14H26O2.8CH4/c1-5-20(3,4)19(21)23-11(2)22-16-10-14-9-15(16)18-13-7-6-12(8-13)17(14)18;1-5-18(3,4)17(19)21-11(2)20-16-14-7-12-6-13(9-14)10-15(16)8-12;1-5-15(3,4)14(16)18-10(2)17-13-9-11-6-7-12(13)8-11;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;;;;;;;;/h11-18H,5-10H2,1-4H3;11-16H,5-10H2,1-4H3;10-13H,5-9H2,1-4H3;11H,6-10H2,1-5H3;8*1H4.

What are the key properties of 1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate?

1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 1223.98 g/mol, XLogP of 21.09, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 162238096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).