bis(1-adamantyl 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclopentylbutan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate

C123H199NO27 — CID 159628885

About bis(1-adamantyl 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclopentylbutan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate

bis(1-adamantyl 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclopentylbutan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate (PubChem CID 159628885) has the molecular formula C123H199NO27 and a molecular weight of 2123.92 g/mol. Its IUPAC name is bis(1-adamantyl 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclopentylbutan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: bis(1-adamantyl 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclopentylbutan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate
• PubChem CID: 159628885
• Molecular Formula: C123H199NO27
• Molecular Weight: 2123.92 g/mol
• Exact Mass: 2122.42
• IUPAC Name: bis(1-adamantyl 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclopentylbutan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)(CC)C1CCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC1(OC(=O)C(C)(C)CC)CCCCC1
• InChI: InChI=1S/2C16H26O4.2C16H26O2.C15H19NO4.C15H22O7.C15H28O2.C14H26O2/c2*1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;2*1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-14(2,3)13(17)20-9-7-8(18-11(9)16)10-12(19-7)22-15(4,5)21-10;1-6-14(3,4)13(16)17-15(5,7-2)12-10-8-9-11-12;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14/h2*11,18-19H,4-10H2,1-3H3;2*11-13H,4-10H2,1-3H3;8-11H,4-6H2,1-3H3;7-10,12H,6H2,1-5H3;12H,6-11H2,1-5H3;5-11H2,1-4H3
• InChIKey: MOWASCUJMTVYNT-UHFFFAOYSA-N
• XLogP: 23.55
• TPSA: 395.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2123.92
LogP ≤ 5	23.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclopentylbutan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate?

The IUPAC name of bis(1-adamantyl 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclopentylbutan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate (CID 159628885) is bis(1-adamantyl 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclopentylbutan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate.

What is the SMILES notation for bis(1-adamantyl 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclopentylbutan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate?

The canonical SMILES for bis(1-adamantyl 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclopentylbutan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(CC)C1CCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC1(OC(=O)C(C)(C)CC)CCCCC1.

What is the InChIKey of bis(1-adamantyl 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclopentylbutan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate?

The InChIKey is MOWASCUJMTVYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H26O4.2C16H26O2.C15H19NO4.C15H22O7.C15H28O2.C14H26O2/c2*1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;2*1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-14(2,3)13(17)20-9-7-8(18-11(9)16)10-12(19-7)22-15(4,5)21-10;1-6-14(3,4)13(16)17-15(5,7-2)12-10-8-9-11-12;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14/h2*11,18-19H,4-10H2,1-3H3;2*11-13H,4-10H2,1-3H3;8-11H,4-6H2,1-3H3;7-10,12H,6H2,1-5H3;12H,6-11H2,1-5H3;5-11H2,1-4H3.

What are the key properties of bis(1-adamantyl 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclopentylbutan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate?

bis(1-adamantyl 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclopentylbutan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate has a molecular weight of 2123.92 g/mol, XLogP of 23.55, 27 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-adamantyl 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclopentylbutan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 159628885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).