6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)propanoate

C39H58O6 — CID 88894568

About 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)propanoate

6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)propanoate (PubChem CID 88894568) has the molecular formula C39H58O6 and a molecular weight of 622.89 g/mol. Its IUPAC name is 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)propanoate.

Molecular Properties

• Compound Name: 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)propanoate
• PubChem CID: 88894568
• Molecular Formula: C39H58O6
• Molecular Weight: 622.89 g/mol
• Exact Mass: 622.42
• IUPAC Name: 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)propanoate
• SMILES: C=C(C)c1cc(CCC(=O)OCCCCCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C39H58O6/c1-26(2)29-22-27(23-30(35(29)42)37(3,4)5)16-18-33(40)44-20-14-12-13-15-21-45-34(41)19-17-28-24-31(38(6,7)8)36(43)32(25-28)39(9,10)11/h22-25,42-43H,1,12-21H2,2-11H3
• InChIKey: AMQLIKYNIXDQQY-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.89
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)propanoate?

The IUPAC name of 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)propanoate (CID 88894568) is 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)propanoate.

What is the SMILES notation for 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)propanoate?

The canonical SMILES for 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)propanoate is C=C(C)c1cc(CCC(=O)OCCCCCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.

What is the InChIKey of 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)propanoate?

The InChIKey is AMQLIKYNIXDQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58O6/c1-26(2)29-22-27(23-30(35(29)42)37(3,4)5)16-18-33(40)44-20-14-12-13-15-21-45-34(41)19-17-28-24-31(38(6,7)8)36(43)32(25-28)39(9,10)11/h22-25,42-43H,1,12-21H2,2-11H3.

What are the key properties of 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)propanoate?

6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)propanoate has a molecular weight of 622.89 g/mol, XLogP of 9.24, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)propanoate is sourced from PubChem (CID 88894568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).