4-butan-2-ylphenol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate

C75H120O14 — CID 159338709

About 4-butan-2-ylphenol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate

4-butan-2-ylphenol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate (PubChem CID 159338709) has the molecular formula C75H120O14 and a molecular weight of 1245.77 g/mol. Its IUPAC name is 4-butan-2-ylphenol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
• PubChem CID: 159338709
• Molecular Formula: C75H120O14
• Molecular Weight: 1245.77 g/mol
• Exact Mass: 1244.87
• IUPAC Name: 4-butan-2-ylphenol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1
• InChI: InChI=1S/C18H26O6.C18H30O2.C16H26O3.C13H24O2.C10H14O/c1-4-18(2,3)17(21)22-9-14(19)24-15-11-5-10-6-12(8-11)16(20)23-13(15)7-10;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-3-8(2)9-4-6-10(11)7-5-9/h10-13,15H,4-9H2,1-3H3;12-15H,5-11H2,1-4H3;11-12,18H,4-10H2,1-3H3;5-10H2,1-4H3;4-8,11H,3H2,1-2H3
• InChIKey: LFWFNWUAEWTYAM-UHFFFAOYSA-N
• XLogP: 16.45
• TPSA: 198.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.77
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

The IUPAC name of 4-butan-2-ylphenol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate (CID 159338709) is 4-butan-2-ylphenol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate.

What is the SMILES notation for 4-butan-2-ylphenol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

The canonical SMILES for 4-butan-2-ylphenol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.

What is the InChIKey of 4-butan-2-ylphenol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

The InChIKey is LFWFNWUAEWTYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6.C18H30O2.C16H26O3.C13H24O2.C10H14O/c1-4-18(2,3)17(21)22-9-14(19)24-15-11-5-10-6-12(8-11)16(20)23-13(15)7-10;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-3-8(2)9-4-6-10(11)7-5-9/h10-13,15H,4-9H2,1-3H3;12-15H,5-11H2,1-4H3;11-12,18H,4-10H2,1-3H3;5-10H2,1-4H3;4-8,11H,3H2,1-2H3.

What are the key properties of 4-butan-2-ylphenol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

4-butan-2-ylphenol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate has a molecular weight of 1245.77 g/mol, XLogP of 16.45, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 159338709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).