4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;1-butan-2-yl-4-phenylmethoxybenzene

C56H78O4 — CID 157125767

About 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;1-butan-2-yl-4-phenylmethoxybenzene

4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;1-butan-2-yl-4-phenylmethoxybenzene (PubChem CID 157125767) has the molecular formula C56H78O4 and a molecular weight of 815.24 g/mol. Its IUPAC name is 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;1-butan-2-yl-4-phenylmethoxybenzene.

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;1-butan-2-yl-4-phenylmethoxybenzene
• PubChem CID: 157125767
• Molecular Formula: C56H78O4
• Molecular Weight: 815.24 g/mol
• Exact Mass: 814.59
• IUPAC Name: 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;1-butan-2-yl-4-phenylmethoxybenzene
• SMILES: CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OCCC2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C29H44O2.C17H20O.C10H14O/c1-3-21(2)26-9-11-27(12-10-26)31-28(30-14-13-22-7-5-4-6-8-22)29-18-23-15-24(19-29)17-25(16-23)20-29;1-3-14(2)16-9-11-17(12-10-16)18-13-15-7-5-4-6-8-15;1-3-8(2)9-4-6-10(11)7-5-9/h9-12,21-25,28H,3-8,13-20H2,1-2H3;4-12,14H,3,13H2,1-2H3;4-8,11H,3H2,1-2H3
• InChIKey: AIMJDROJGDDJGX-UHFFFAOYSA-N
• XLogP: 15.79
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.24
LogP ≤ 5	15.79
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;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;1-butan-2-yl-4-phenylmethoxybenzene?

The IUPAC name of 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;1-butan-2-yl-4-phenylmethoxybenzene (CID 157125767) is 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;1-butan-2-yl-4-phenylmethoxybenzene.

What is the SMILES notation for 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;1-butan-2-yl-4-phenylmethoxybenzene?

The canonical SMILES for 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;1-butan-2-yl-4-phenylmethoxybenzene is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OCCC2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;1-butan-2-yl-4-phenylmethoxybenzene?

The InChIKey is AIMJDROJGDDJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O2.C17H20O.C10H14O/c1-3-21(2)26-9-11-27(12-10-26)31-28(30-14-13-22-7-5-4-6-8-22)29-18-23-15-24(19-29)17-25(16-23)20-29;1-3-14(2)16-9-11-17(12-10-16)18-13-15-7-5-4-6-8-15;1-3-8(2)9-4-6-10(11)7-5-9/h9-12,21-25,28H,3-8,13-20H2,1-2H3;4-12,14H,3,13H2,1-2H3;4-8,11H,3H2,1-2H3.

What are the key properties of 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;1-butan-2-yl-4-phenylmethoxybenzene?

4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;1-butan-2-yl-4-phenylmethoxybenzene has a molecular weight of 815.24 g/mol, XLogP of 15.79, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;1-butan-2-yl-4-phenylmethoxybenzene is sourced from PubChem (CID 157125767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).