3,3-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]pentan-3-yl]phenoxy]butan-2-ol

C32H48O5 — CID 10940205

About 3,3-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]pentan-3-yl]phenoxy]butan-2-ol

3,3-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]pentan-3-yl]phenoxy]butan-2-ol (PubChem CID 10940205) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is 3,3-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]pentan-3-yl]phenoxy]butan-2-ol.

Molecular Properties

• Compound Name: 3,3-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]pentan-3-yl]phenoxy]butan-2-ol
• PubChem CID: 10940205
• Molecular Formula: C32H48O5
• Molecular Weight: 512.73 g/mol
• Exact Mass: 512.35
• IUPAC Name: 3,3-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]pentan-3-yl]phenoxy]butan-2-ol
• SMILES: CCC(CC)(c1ccc(OCCOC2CCCCO2)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
• InChI: InChI=1S/C32H48O5/c1-8-32(9-2,26-14-16-28(24(4)21-26)37-22-29(33)31(5,6)7)25-13-15-27(23(3)20-25)34-18-19-36-30-12-10-11-17-35-30/h13-16,20-21,29-30,33H,8-12,17-19,22H2,1-7H3
• InChIKey: GZEKJSDVHZIGGX-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.73
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2-methyl-4-[3-[3-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]pentan-3-yl]phenoxy]butan-2-ol?

The IUPAC name of 3,3-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]pentan-3-yl]phenoxy]butan-2-ol (CID 10940205) is 3,3-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]pentan-3-yl]phenoxy]butan-2-ol.

What is the SMILES notation for 3,3-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]pentan-3-yl]phenoxy]butan-2-ol?

The canonical SMILES for 3,3-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]pentan-3-yl]phenoxy]butan-2-ol is CCC(CC)(c1ccc(OCCOC2CCCCO2)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1.

What is the InChIKey of 3,3-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]pentan-3-yl]phenoxy]butan-2-ol?

The InChIKey is GZEKJSDVHZIGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O5/c1-8-32(9-2,26-14-16-28(24(4)21-26)37-22-29(33)31(5,6)7)25-13-15-27(23(3)20-25)34-18-19-36-30-12-10-11-17-35-30/h13-16,20-21,29-30,33H,8-12,17-19,22H2,1-7H3.

What are the key properties of 3,3-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]pentan-3-yl]phenoxy]butan-2-ol?

3,3-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]pentan-3-yl]phenoxy]butan-2-ol has a molecular weight of 512.73 g/mol, XLogP of 7.12, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]pentan-3-yl]phenoxy]butan-2-ol is sourced from PubChem (CID 10940205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).