3,3-dimethyl-1-[3-methyl-4,5-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]phenyl]-1-phenylbutan-1-ol

C37H56O9 — CID 19844335

About 3,3-dimethyl-1-[3-methyl-4,5-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]phenyl]-1-phenylbutan-1-ol

3,3-dimethyl-1-[3-methyl-4,5-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]phenyl]-1-phenylbutan-1-ol (PubChem CID 19844335) has the molecular formula C37H56O9 and a molecular weight of 644.85 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-methyl-4,5-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]phenyl]-1-phenylbutan-1-ol.

Molecular Properties

• Compound Name: 3,3-dimethyl-1-[3-methyl-4,5-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]phenyl]-1-phenylbutan-1-ol
• PubChem CID: 19844335
• Molecular Formula: C37H56O9
• Molecular Weight: 644.85 g/mol
• Exact Mass: 644.39
• IUPAC Name: 3,3-dimethyl-1-[3-methyl-4,5-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]phenyl]-1-phenylbutan-1-ol
• SMILES: Cc1cc(C(O)(CC(C)(C)C)c2ccccc2)cc(OCCOCCOC2CCCCO2)c1OCCOCCOC1CCCCO1
• InChI: InChI=1S/C37H56O9/c1-29-26-31(37(38,28-36(2,3)4)30-12-6-5-7-13-30)27-32(41-22-18-39-19-23-44-33-14-8-10-16-42-33)35(29)46-25-21-40-20-24-45-34-15-9-11-17-43-34/h5-7,12-13,26-27,33-34,38H,8-11,14-25,28H2,1-4H3
• InChIKey: SGAUNHWGBKJLCZ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 94.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.85
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-methyl-4,5-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]phenyl]-1-phenylbutan-1-ol?

The IUPAC name of 3,3-dimethyl-1-[3-methyl-4,5-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]phenyl]-1-phenylbutan-1-ol (CID 19844335) is 3,3-dimethyl-1-[3-methyl-4,5-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]phenyl]-1-phenylbutan-1-ol.

What is the SMILES notation for 3,3-dimethyl-1-[3-methyl-4,5-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]phenyl]-1-phenylbutan-1-ol?

The canonical SMILES for 3,3-dimethyl-1-[3-methyl-4,5-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]phenyl]-1-phenylbutan-1-ol is Cc1cc(C(O)(CC(C)(C)C)c2ccccc2)cc(OCCOCCOC2CCCCO2)c1OCCOCCOC1CCCCO1.

What is the InChIKey of 3,3-dimethyl-1-[3-methyl-4,5-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]phenyl]-1-phenylbutan-1-ol?

The InChIKey is SGAUNHWGBKJLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O9/c1-29-26-31(37(38,28-36(2,3)4)30-12-6-5-7-13-30)27-32(41-22-18-39-19-23-44-33-14-8-10-16-42-33)35(29)46-25-21-40-20-24-45-34-15-9-11-17-43-34/h5-7,12-13,26-27,33-34,38H,8-11,14-25,28H2,1-4H3.

What are the key properties of 3,3-dimethyl-1-[3-methyl-4,5-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]phenyl]-1-phenylbutan-1-ol?

3,3-dimethyl-1-[3-methyl-4,5-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]phenyl]-1-phenylbutan-1-ol has a molecular weight of 644.85 g/mol, XLogP of 6.54, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-1-[3-methyl-4,5-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]phenyl]-1-phenylbutan-1-ol is sourced from PubChem (CID 19844335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).