2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-(3-tricyclo[3.3.1.03,7]nonanyl)hexan-2-yl 2,2-dimethylbutanoate

C108H186O12 — CID 157220248

About 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-(3-tricyclo[3.3.1.03,7]nonanyl)hexan-2-yl 2,2-dimethylbutanoate

2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-(3-tricyclo[3.3.1.03,7]nonanyl)hexan-2-yl 2,2-dimethylbutanoate (PubChem CID 157220248) has the molecular formula C108H186O12 and a molecular weight of 1676.66 g/mol. Its IUPAC name is 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-(3-tricyclo[3.3.1.03,7]nonanyl)hexan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-(3-tricyclo[3.3.1.03,7]nonanyl)hexan-2-yl 2,2-dimethylbutanoate
• PubChem CID: 157220248
• Molecular Formula: C108H186O12
• Molecular Weight: 1676.66 g/mol
• Exact Mass: 1675.39
• IUPAC Name: 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-(3-tricyclo[3.3.1.03,7]nonanyl)hexan-2-yl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(C)CC2CC1C1CCCC21.CCC(C)(C)C(=O)OC1(C)CC2CCC1C2.CCC(C)(C)C(=O)OC1(C)CCC2CCCCC2C1.CCC(C)(C)C(=O)OC1(C)CCCC2CCCCC21.CCCCC(C)(OC(=O)C(C)(C)CC)C12CC3CC(CC(C3)C1)C2.CCCCC(C)(OC(=O)C(C)(C)CC)C12CC3CC(CC1C3)C2
• InChI: InChI=1S/C22H38O2.C21H36O2.C17H28O2.2C17H30O2.C14H24O2/c1-6-8-9-21(5,24-19(23)20(3,4)7-2)22-13-16-10-17(14-22)12-18(11-16)15-22;1-6-8-9-20(5,23-18(22)19(3,4)7-2)21-13-15-10-16(14-21)12-17(21)11-15;1-5-16(2,3)15(18)19-17(4)10-11-9-14(17)13-8-6-7-12(11)13;1-5-16(2,3)15(18)19-17(4)12-8-10-13-9-6-7-11-14(13)17;1-5-16(2,3)15(18)19-17(4)11-10-13-8-6-7-9-14(13)12-17;1-5-13(2,3)12(15)16-14(4)9-10-6-7-11(14)8-10/h16-18H,6-15H2,1-5H3;15-17H,6-14H2,1-5H3;11-14H,5-10H2,1-4H3;2*13-14H,5-12H2,1-4H3;10-11H,5-9H2,1-4H3
• InChIKey: ASXAIWYHEGLCFF-UHFFFAOYSA-N
• XLogP: 29.03
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1676.66
LogP ≤ 5	29.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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)hexan-2-yl 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-(3-tricyclo[3.3.1.03,7]nonanyl)hexan-2-yl 2,2-dimethylbutanoate?

The IUPAC name of 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-(3-tricyclo[3.3.1.03,7]nonanyl)hexan-2-yl 2,2-dimethylbutanoate (CID 157220248) is 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-(3-tricyclo[3.3.1.03,7]nonanyl)hexan-2-yl 2,2-dimethylbutanoate.

What is the SMILES notation for 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-(3-tricyclo[3.3.1.03,7]nonanyl)hexan-2-yl 2,2-dimethylbutanoate?

The canonical SMILES for 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-(3-tricyclo[3.3.1.03,7]nonanyl)hexan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)CC2CC1C1CCCC21.CCC(C)(C)C(=O)OC1(C)CC2CCC1C2.CCC(C)(C)C(=O)OC1(C)CCC2CCCCC2C1.CCC(C)(C)C(=O)OC1(C)CCCC2CCCCC21.CCCCC(C)(OC(=O)C(C)(C)CC)C12CC3CC(CC(C3)C1)C2.CCCCC(C)(OC(=O)C(C)(C)CC)C12CC3CC(CC1C3)C2.

What is the InChIKey of 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-(3-tricyclo[3.3.1.03,7]nonanyl)hexan-2-yl 2,2-dimethylbutanoate?

The InChIKey is ASXAIWYHEGLCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2.C21H36O2.C17H28O2.2C17H30O2.C14H24O2/c1-6-8-9-21(5,24-19(23)20(3,4)7-2)22-13-16-10-17(14-22)12-18(11-16)15-22;1-6-8-9-20(5,23-18(22)19(3,4)7-2)21-13-15-10-16(14-21)12-17(21)11-15;1-5-16(2,3)15(18)19-17(4)10-11-9-14(17)13-8-6-7-12(11)13;1-5-16(2,3)15(18)19-17(4)12-8-10-13-9-6-7-11-14(13)17;1-5-16(2,3)15(18)19-17(4)11-10-13-8-6-7-9-14(13)12-17;1-5-13(2,3)12(15)16-14(4)9-10-6-7-11(14)8-10/h16-18H,6-15H2,1-5H3;15-17H,6-14H2,1-5H3;11-14H,5-10H2,1-4H3;2*13-14H,5-12H2,1-4H3;10-11H,5-9H2,1-4H3.

What are the key properties of 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-(3-tricyclo[3.3.1.03,7]nonanyl)hexan-2-yl 2,2-dimethylbutanoate?

2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-(3-tricyclo[3.3.1.03,7]nonanyl)hexan-2-yl 2,2-dimethylbutanoate has a molecular weight of 1676.66 g/mol, XLogP of 29.03, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2,2-dimethylbutanoate;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-(3-tricyclo[3.3.1.03,7]nonanyl)hexan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 157220248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).