4,6,8-tris[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C76H114O12 — CID 129150098

About 4,6,8-tris[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

4,6,8-tris[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 129150098) has the molecular formula C76H114O12 and a molecular weight of 1219.74 g/mol. Its IUPAC name is 4,6,8-tris[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: 4,6,8-tris[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
• PubChem CID: 129150098
• Molecular Formula: C76H114O12
• Molecular Weight: 1219.74 g/mol
• Exact Mass: 1218.83
• IUPAC Name: 4,6,8-tris[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
• SMILES: CC(C)(C)c1cc(CCC(=O)OCCCC(CC(CCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)OC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)OC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C76H114O12/c1-69(2,3)53-38-47(39-54(65(53)81)70(4,5)6)27-31-61(77)85-36-25-26-51(87-63(79)33-29-49-42-57(73(13,14)15)67(83)58(43-49)74(16,17)18)46-52(88-64(80)34-30-50-44-59(75(19,20)21)68(84)60(45-50)76(22,23)24)35-37-86-62(78)32-28-48-40-55(71(7,8)9)66(82)56(41-48)72(10,11)12/h38-45,51-52,81-84H,25-37,46H2,1-24H3
• InChIKey: AAAUEYPPGRVMKF-UHFFFAOYSA-N
• XLogP: 17.19
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.74
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,6,8-tris[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

The IUPAC name of 4,6,8-tris[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 129150098) is 4,6,8-tris[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

What is the SMILES notation for 4,6,8-tris[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

The canonical SMILES for 4,6,8-tris[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)OCCCC(CC(CCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)OC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)OC(=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 4,6,8-tris[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

The InChIKey is AAAUEYPPGRVMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H114O12/c1-69(2,3)53-38-47(39-54(65(53)81)70(4,5)6)27-31-61(77)85-36-25-26-51(87-63(79)33-29-49-42-57(73(13,14)15)67(83)58(43-49)74(16,17)18)46-52(88-64(80)34-30-50-44-59(75(19,20)21)68(84)60(45-50)76(22,23)24)35-37-86-62(78)32-28-48-40-55(71(7,8)9)66(82)56(41-48)72(10,11)12/h38-45,51-52,81-84H,25-37,46H2,1-24H3.

What are the key properties of 4,6,8-tris[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

4,6,8-tris[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 1219.74 g/mol, XLogP of 17.19, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6,8-tris[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 129150098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).