5-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)diselanyl]phenoxy]-5-oxopentanoic acid

C33H48O5Se2 — CID 25095085

About 5-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)diselanyl]phenoxy]-5-oxopentanoic acid

5-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)diselanyl]phenoxy]-5-oxopentanoic acid (PubChem CID 25095085) has the molecular formula C33H48O5Se2 and a molecular weight of 682.66 g/mol. Its IUPAC name is 5-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)diselanyl]phenoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)diselanyl]phenoxy]-5-oxopentanoic acid
• PubChem CID: 25095085
• Molecular Formula: C33H48O5Se2
• Molecular Weight: 682.66 g/mol
• Exact Mass: 684.18
• IUPAC Name: 5-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)diselanyl]phenoxy]-5-oxopentanoic acid
• SMILES: CC(C)(C)c1cc([Se][Se]c2cc(C(C)(C)C)c(OC(=O)CCCC(=O)O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C33H48O5Se2/c1-30(2,3)22-16-20(17-23(28(22)37)31(4,5)6)39-40-21-18-24(32(7,8)9)29(25(19-21)33(10,11)12)38-27(36)15-13-14-26(34)35/h16-19,37H,13-15H2,1-12H3,(H,34,35)
• InChIKey: VNZJXTOMMDRPDT-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.66
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)diselanyl]phenoxy]-5-oxopentanoic acid?

The IUPAC name of 5-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)diselanyl]phenoxy]-5-oxopentanoic acid (CID 25095085) is 5-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)diselanyl]phenoxy]-5-oxopentanoic acid.

What is the SMILES notation for 5-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)diselanyl]phenoxy]-5-oxopentanoic acid?

The canonical SMILES for 5-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)diselanyl]phenoxy]-5-oxopentanoic acid is CC(C)(C)c1cc([Se][Se]c2cc(C(C)(C)C)c(OC(=O)CCCC(=O)O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.

What is the InChIKey of 5-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)diselanyl]phenoxy]-5-oxopentanoic acid?

The InChIKey is VNZJXTOMMDRPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O5Se2/c1-30(2,3)22-16-20(17-23(28(22)37)31(4,5)6)39-40-21-18-24(32(7,8)9)29(25(19-21)33(10,11)12)38-27(36)15-13-14-26(34)35/h16-19,37H,13-15H2,1-12H3,(H,34,35).

What are the key properties of 5-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)diselanyl]phenoxy]-5-oxopentanoic acid?

5-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)diselanyl]phenoxy]-5-oxopentanoic acid has a molecular weight of 682.66 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)diselanyl]phenoxy]-5-oxopentanoic acid is sourced from PubChem (CID 25095085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).