4-butan-2-ylphenol;1-(4-hydroxy-3-iodophenyl)ethyl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate

C57H91IO8 — CID 163992753

About 4-butan-2-ylphenol;1-(4-hydroxy-3-iodophenyl)ethyl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate

4-butan-2-ylphenol;1-(4-hydroxy-3-iodophenyl)ethyl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 163992753) has the molecular formula C57H91IO8 and a molecular weight of 1031.25 g/mol. Its IUPAC name is 4-butan-2-ylphenol;1-(4-hydroxy-3-iodophenyl)ethyl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;1-(4-hydroxy-3-iodophenyl)ethyl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
• PubChem CID: 163992753
• Molecular Formula: C57H91IO8
• Molecular Weight: 1031.25 g/mol
• Exact Mass: 1030.58
• IUPAC Name: 4-butan-2-ylphenol;1-(4-hydroxy-3-iodophenyl)ethyl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)c1ccc(O)c(I)c1.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)c1ccc(O)cc1
• InChI: InChI=1S/C19H32O2.C14H19IO3.C14H26O2.C10H14O/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-5-14(3,4)13(17)18-9(2)10-6-7-12(16)11(15)8-10;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-3-8(2)9-4-6-10(11)7-5-9/h12-16H,6-11H2,1-5H3;6-9,16H,5H2,1-4H3;11H,6-10H2,1-5H3;4-8,11H,3H2,1-2H3
• InChIKey: UCBLLFOMFYKEGH-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.25
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;1-(4-hydroxy-3-iodophenyl)ethyl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

The IUPAC name of 4-butan-2-ylphenol;1-(4-hydroxy-3-iodophenyl)ethyl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate (CID 163992753) is 4-butan-2-ylphenol;1-(4-hydroxy-3-iodophenyl)ethyl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate.

What is the SMILES notation for 4-butan-2-ylphenol;1-(4-hydroxy-3-iodophenyl)ethyl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

The canonical SMILES for 4-butan-2-ylphenol;1-(4-hydroxy-3-iodophenyl)ethyl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)c1ccc(O)c(I)c1.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)c1ccc(O)cc1.

What is the InChIKey of 4-butan-2-ylphenol;1-(4-hydroxy-3-iodophenyl)ethyl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

The InChIKey is UCBLLFOMFYKEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C14H19IO3.C14H26O2.C10H14O/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-5-14(3,4)13(17)18-9(2)10-6-7-12(16)11(15)8-10;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-3-8(2)9-4-6-10(11)7-5-9/h12-16H,6-11H2,1-5H3;6-9,16H,5H2,1-4H3;11H,6-10H2,1-5H3;4-8,11H,3H2,1-2H3.

What are the key properties of 4-butan-2-ylphenol;1-(4-hydroxy-3-iodophenyl)ethyl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

4-butan-2-ylphenol;1-(4-hydroxy-3-iodophenyl)ethyl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 1031.25 g/mol, XLogP of 15.69, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;1-(4-hydroxy-3-iodophenyl)ethyl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 163992753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).