bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propylcyclopentyl) 2,2-dimethylbutanoate

C98H188O19 — CID 162062977

About bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propylcyclopentyl) 2,2-dimethylbutanoate

bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 162062977) has the molecular formula C98H188O19 and a molecular weight of 1670.56 g/mol. Its IUPAC name is bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propylcyclopentyl) 2,2-dimethylbutanoate
• PubChem CID: 162062977
• Molecular Formula: C98H188O19
• Molecular Weight: 1670.56 g/mol
• Exact Mass: 1669.37
• IUPAC Name: bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propylcyclopentyl) 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCCC1(OC(=O)C(C)(C)CC)CCCC1
• InChI: InChI=1S/2C16H26O3.C14H20O4.C14H26O2.C13H18O5.C13H24O2.12CH4/c2*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-5-9-14(10-7-8-11-14)16-12(15)13(3,4)6-2;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;;;;;;;;;;;;/h2*11-12,18H,4-10H2,1-3H3;7-11H,4-6H2,1-3H3;5-11H2,1-4H3;6-10H,4-5H2,1-3H3;5-10H2,1-4H3;12*1H4
• InChIKey: ZABWRKHBERGVHB-UHFFFAOYSA-N
• XLogP: 24.46
• TPSA: 260.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1670.56
LogP ≤ 5	24.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propylcyclopentyl) 2,2-dimethylbutanoate?

The IUPAC name of bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propylcyclopentyl) 2,2-dimethylbutanoate (CID 162062977) is bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propylcyclopentyl) 2,2-dimethylbutanoate.

What is the SMILES notation for bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propylcyclopentyl) 2,2-dimethylbutanoate?

The canonical SMILES for bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propylcyclopentyl) 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCCC1(OC(=O)C(C)(C)CC)CCCC1.

What is the InChIKey of bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propylcyclopentyl) 2,2-dimethylbutanoate?

The InChIKey is ZABWRKHBERGVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H26O3.C14H20O4.C14H26O2.C13H18O5.C13H24O2.12CH4/c2*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-5-9-14(10-7-8-11-14)16-12(15)13(3,4)6-2;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;;;;;;;;;;;;/h2*11-12,18H,4-10H2,1-3H3;7-11H,4-6H2,1-3H3;5-11H2,1-4H3;6-10H,4-5H2,1-3H3;5-10H2,1-4H3;12*1H4.

What are the key properties of bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propylcyclopentyl) 2,2-dimethylbutanoate?

bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 1670.56 g/mol, XLogP of 24.46, 20 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 162062977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).