4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane;1-[(4-butan-2-ylphenoxy)methyl]naphthalene

C59H80O4 — CID 160596052

About 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane;1-[(4-butan-2-ylphenoxy)methyl]naphthalene

4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane;1-[(4-butan-2-ylphenoxy)methyl]naphthalene (PubChem CID 160596052) has the molecular formula C59H80O4 and a molecular weight of 853.28 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane;1-[(4-butan-2-ylphenoxy)methyl]naphthalene.

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane;1-[(4-butan-2-ylphenoxy)methyl]naphthalene
• PubChem CID: 160596052
• Molecular Formula: C59H80O4
• Molecular Weight: 853.28 g/mol
• Exact Mass: 852.61
• IUPAC Name: 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane;1-[(4-butan-2-ylphenoxy)methyl]naphthalene
• SMILES: CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC2C3CC4CC(C3)CC2C4)C(CC)(CC)CC)cc1.CCC(C)c1ccc(OCc2cccc3ccccc23)cc1
• InChI: InChI=1S/C28H44O2.C21H22O.C10H14O/c1-6-19(5)22-10-12-25(13-11-22)29-27(28(7-2,8-3)9-4)30-26-23-15-20-14-21(17-23)18-24(26)16-20;1-3-16(2)17-11-13-20(14-12-17)22-15-19-9-6-8-18-7-4-5-10-21(18)19;1-3-8(2)9-4-6-10(11)7-5-9/h10-13,19-21,23-24,26-27H,6-9,14-18H2,1-5H3;4-14,16H,3,15H2,1-2H3;4-8,11H,3H2,1-2H3
• InChIKey: RDQLSJDTQXSNNL-UHFFFAOYSA-N
• XLogP: 16.80
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.28
LogP ≤ 5	16.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane;1-[(4-butan-2-ylphenoxy)methyl]naphthalene?

The IUPAC name of 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane;1-[(4-butan-2-ylphenoxy)methyl]naphthalene (CID 160596052) is 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane;1-[(4-butan-2-ylphenoxy)methyl]naphthalene.

What is the SMILES notation for 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane;1-[(4-butan-2-ylphenoxy)methyl]naphthalene?

The canonical SMILES for 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane;1-[(4-butan-2-ylphenoxy)methyl]naphthalene is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC2C3CC4CC(C3)CC2C4)C(CC)(CC)CC)cc1.CCC(C)c1ccc(OCc2cccc3ccccc23)cc1.

What is the InChIKey of 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane;1-[(4-butan-2-ylphenoxy)methyl]naphthalene?

The InChIKey is RDQLSJDTQXSNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O2.C21H22O.C10H14O/c1-6-19(5)22-10-12-25(13-11-22)29-27(28(7-2,8-3)9-4)30-26-23-15-20-14-21(17-23)18-24(26)16-20;1-3-16(2)17-11-13-20(14-12-17)22-15-19-9-6-8-18-7-4-5-10-21(18)19;1-3-8(2)9-4-6-10(11)7-5-9/h10-13,19-21,23-24,26-27H,6-9,14-18H2,1-5H3;4-14,16H,3,15H2,1-2H3;4-8,11H,3H2,1-2H3.

What are the key properties of 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane;1-[(4-butan-2-ylphenoxy)methyl]naphthalene?

4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane;1-[(4-butan-2-ylphenoxy)methyl]naphthalene has a molecular weight of 853.28 g/mol, XLogP of 16.80, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane;1-[(4-butan-2-ylphenoxy)methyl]naphthalene is sourced from PubChem (CID 160596052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).