2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);2-(cyclopenten-1-yl)propan-2-yl 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;3-methylpent-1-en-3-yl 2,2-dimethylbutanoate

C105H170O14 — CID 160535865

About 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);2-(cyclopenten-1-yl)propan-2-yl 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;3-methylpent-1-en-3-yl 2,2-dimethylbutanoate

2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);2-(cyclopenten-1-yl)propan-2-yl 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;3-methylpent-1-en-3-yl 2,2-dimethylbutanoate (PubChem CID 160535865) has the molecular formula C105H170O14 and a molecular weight of 1656.50 g/mol. Its IUPAC name is 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);2-(cyclopenten-1-yl)propan-2-yl 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;3-methylpent-1-en-3-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);2-(cyclopenten-1-yl)propan-2-yl 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;3-methylpent-1-en-3-yl 2,2-dimethylbutanoate
• PubChem CID: 160535865
• Molecular Formula: C105H170O14
• Molecular Weight: 1656.50 g/mol
• Exact Mass: 1655.26
• IUPAC Name: 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);2-(cyclopenten-1-yl)propan-2-yl 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;3-methylpent-1-en-3-yl 2,2-dimethylbutanoate
• SMILES: C=CC(C)(CC)OC(=O)C(C)(C)CC.C=CC1(OC(=O)C(C)(C)CC)CCCC1.CCC(C)(C)C(=O)OC(C)(C)C1=CCCC1.CCC(C)(C)C(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1
• InChI: InChI=1S/C20H34O2.C16H26O3.C14H24O2.C13H22O2.C12H22O2.3C10H14O/c1-6-18(3,4)17(21)22-19(5,7-2)20-11-14-8-15(12-20)10-16(9-14)13-20;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-6-13(2,3)12(15)16-14(4,5)11-9-7-8-10-11;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-7-11(4,5)10(13)14-12(6,8-2)9-3;3*1-3-8(2)9-4-6-10(11)7-5-9/h14-16H,6-13H2,1-5H3;11-12,18H,4-10H2,1-3H3;9H,6-8,10H2,1-5H3;6H,2,5,7-10H2,1,3-4H3;8H,2,7,9H2,1,3-6H3;3*4-8,11H,3H2,1-2H3
• InChIKey: QWDLTRZXMZWYNB-UHFFFAOYSA-N
• XLogP: 27.76
• TPSA: 212.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1656.50
LogP ≤ 5	27.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);2-(cyclopenten-1-yl)propan-2-yl 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;3-methylpent-1-en-3-yl 2,2-dimethylbutanoate?

The IUPAC name of 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);2-(cyclopenten-1-yl)propan-2-yl 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;3-methylpent-1-en-3-yl 2,2-dimethylbutanoate (CID 160535865) is 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);2-(cyclopenten-1-yl)propan-2-yl 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;3-methylpent-1-en-3-yl 2,2-dimethylbutanoate.

What is the SMILES notation for 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);2-(cyclopenten-1-yl)propan-2-yl 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;3-methylpent-1-en-3-yl 2,2-dimethylbutanoate?

The canonical SMILES for 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);2-(cyclopenten-1-yl)propan-2-yl 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;3-methylpent-1-en-3-yl 2,2-dimethylbutanoate is C=CC(C)(CC)OC(=O)C(C)(C)CC.C=CC1(OC(=O)C(C)(C)CC)CCCC1.CCC(C)(C)C(=O)OC(C)(C)C1=CCCC1.CCC(C)(C)C(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.

What is the InChIKey of 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);2-(cyclopenten-1-yl)propan-2-yl 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;3-methylpent-1-en-3-yl 2,2-dimethylbutanoate?

The InChIKey is QWDLTRZXMZWYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2.C16H26O3.C14H24O2.C13H22O2.C12H22O2.3C10H14O/c1-6-18(3,4)17(21)22-19(5,7-2)20-11-14-8-15(12-20)10-16(9-14)13-20;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-6-13(2,3)12(15)16-14(4,5)11-9-7-8-10-11;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-7-11(4,5)10(13)14-12(6,8-2)9-3;3*1-3-8(2)9-4-6-10(11)7-5-9/h14-16H,6-13H2,1-5H3;11-12,18H,4-10H2,1-3H3;9H,6-8,10H2,1-5H3;6H,2,5,7-10H2,1,3-4H3;8H,2,7,9H2,1,3-6H3;3*4-8,11H,3H2,1-2H3.

What are the key properties of 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);2-(cyclopenten-1-yl)propan-2-yl 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;3-methylpent-1-en-3-yl 2,2-dimethylbutanoate?

2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);2-(cyclopenten-1-yl)propan-2-yl 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;3-methylpent-1-en-3-yl 2,2-dimethylbutanoate has a molecular weight of 1656.50 g/mol, XLogP of 27.76, 27 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);2-(cyclopenten-1-yl)propan-2-yl 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;3-methylpent-1-en-3-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 160535865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).