1-[4-[3,3,5-trimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]butan-2-ol

C28H38O4 — CID 122691271

About 1-[4-[3,3,5-trimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]butan-2-ol

1-[4-[3,3,5-trimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]butan-2-ol (PubChem CID 122691271) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 1-[4-[3,3,5-trimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]butan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[3,3,5-trimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]butan-2-ol
• PubChem CID: 122691271
• Molecular Formula: C28H38O4
• Molecular Weight: 438.61 g/mol
• Exact Mass: 438.28
• IUPAC Name: 1-[4-[3,3,5-trimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]butan-2-ol
• SMILES: CCC(O)COc1ccc(C2(c3ccc(OCC4CO4)cc3)CC(C)CC(C)(C)C2)cc1
• InChI: InChI=1S/C28H38O4/c1-5-23(29)16-30-24-10-6-21(7-11-24)28(15-20(2)14-27(3,4)19-28)22-8-12-25(13-9-22)31-17-26-18-32-26/h6-13,20,23,26,29H,5,14-19H2,1-4H3
• InChIKey: VEMXDBBKWOZVRF-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.61
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,3,5-trimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]butan-2-ol?

The IUPAC name of 1-[4-[3,3,5-trimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]butan-2-ol (CID 122691271) is 1-[4-[3,3,5-trimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]butan-2-ol.

What is the SMILES notation for 1-[4-[3,3,5-trimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]butan-2-ol?

The canonical SMILES for 1-[4-[3,3,5-trimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]butan-2-ol is CCC(O)COc1ccc(C2(c3ccc(OCC4CO4)cc3)CC(C)CC(C)(C)C2)cc1.

What is the InChIKey of 1-[4-[3,3,5-trimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]butan-2-ol?

The InChIKey is VEMXDBBKWOZVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4/c1-5-23(29)16-30-24-10-6-21(7-11-24)28(15-20(2)14-27(3,4)19-28)22-8-12-25(13-9-22)31-17-26-18-32-26/h6-13,20,23,26,29H,5,14-19H2,1-4H3.

What are the key properties of 1-[4-[3,3,5-trimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]butan-2-ol?

1-[4-[3,3,5-trimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]butan-2-ol has a molecular weight of 438.61 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3,3,5-trimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]butan-2-ol is sourced from PubChem (CID 122691271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).