1-butan-2-yl-4-(1-ethoxyethoxy)-5-iodo-2-methoxybenzene;4-butan-2-ylphenol;methane;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate

C66H127IO8 — CID 163591266

About 1-butan-2-yl-4-(1-ethoxyethoxy)-5-iodo-2-methoxybenzene;4-butan-2-ylphenol;methane;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate

1-butan-2-yl-4-(1-ethoxyethoxy)-5-iodo-2-methoxybenzene;4-butan-2-ylphenol;methane;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 163591266) has the molecular formula C66H127IO8 and a molecular weight of 1175.64 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-ethoxyethoxy)-5-iodo-2-methoxybenzene;4-butan-2-ylphenol;methane;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-(1-ethoxyethoxy)-5-iodo-2-methoxybenzene;4-butan-2-ylphenol;methane;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
• PubChem CID: 163591266
• Molecular Formula: C66H127IO8
• Molecular Weight: 1175.64 g/mol
• Exact Mass: 1174.86
• IUPAC Name: 1-butan-2-yl-4-(1-ethoxyethoxy)-5-iodo-2-methoxybenzene;4-butan-2-ylphenol;methane;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.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.CCOC(C)Oc1cc(OC)c(C(C)CC)cc1I
• InChI: InChI=1S/C19H32O2.C15H23IO3.C14H26O2.C10H14O.8CH4/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-6-10(3)12-8-13(16)15(9-14(12)17-5)19-11(4)18-7-2;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;8-11H,6-7H2,1-5H3;11H,6-10H2,1-5H3;4-8,11H,3H2,1-2H3;8*1H4
• InChIKey: GPSMRVVROMSZHQ-UHFFFAOYSA-N
• XLogP: 21.32
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1175.64
LogP ≤ 5	21.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-ethoxyethoxy)-5-iodo-2-methoxybenzene;4-butan-2-ylphenol;methane;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

The IUPAC name of 1-butan-2-yl-4-(1-ethoxyethoxy)-5-iodo-2-methoxybenzene;4-butan-2-ylphenol;methane;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate (CID 163591266) is 1-butan-2-yl-4-(1-ethoxyethoxy)-5-iodo-2-methoxybenzene;4-butan-2-ylphenol;methane;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate.

What is the SMILES notation for 1-butan-2-yl-4-(1-ethoxyethoxy)-5-iodo-2-methoxybenzene;4-butan-2-ylphenol;methane;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

The canonical SMILES for 1-butan-2-yl-4-(1-ethoxyethoxy)-5-iodo-2-methoxybenzene;4-butan-2-ylphenol;methane;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.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.CCOC(C)Oc1cc(OC)c(C(C)CC)cc1I.

What is the InChIKey of 1-butan-2-yl-4-(1-ethoxyethoxy)-5-iodo-2-methoxybenzene;4-butan-2-ylphenol;methane;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

The InChIKey is GPSMRVVROMSZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C15H23IO3.C14H26O2.C10H14O.8CH4/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-6-10(3)12-8-13(16)15(9-14(12)17-5)19-11(4)18-7-2;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;8-11H,6-7H2,1-5H3;11H,6-10H2,1-5H3;4-8,11H,3H2,1-2H3;8*1H4.

What are the key properties of 1-butan-2-yl-4-(1-ethoxyethoxy)-5-iodo-2-methoxybenzene;4-butan-2-ylphenol;methane;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

1-butan-2-yl-4-(1-ethoxyethoxy)-5-iodo-2-methoxybenzene;4-butan-2-ylphenol;methane;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 1175.64 g/mol, XLogP of 21.32, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-(1-ethoxyethoxy)-5-iodo-2-methoxybenzene;4-butan-2-ylphenol;methane;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 163591266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).