octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate

C46H76O4 — CID 156861639

About octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate

octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate (PubChem CID 156861639) has the molecular formula C46H76O4 and a molecular weight of 693.11 g/mol. Its IUPAC name is octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate.

Molecular Properties

• Compound Name: octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
• PubChem CID: 156861639
• Molecular Formula: C46H76O4
• Molecular Weight: 693.11 g/mol
• Exact Mass: 692.57
• IUPAC Name: octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C46H76O4/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-50-41(47)28-27-35-30-36(42(48)39(31-35)45(5,6)7)32-37-33-38(44(2,3)4)34-40(43(37)49)46(8,9)10/h30-31,33-34,48-49H,11-29,32H2,1-10H3
• InChIKey: LQJWSRGOXRZAFS-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.11
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate?

The IUPAC name of octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate (CID 156861639) is octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate.

What is the SMILES notation for octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate?

The canonical SMILES for octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.

What is the InChIKey of octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate?

The InChIKey is LQJWSRGOXRZAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H76O4/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-50-41(47)28-27-35-30-36(42(48)39(31-35)45(5,6)7)32-37-33-38(44(2,3)4)34-40(43(37)49)46(8,9)10/h30-31,33-34,48-49H,11-29,32H2,1-10H3.

What are the key properties of octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate?

octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate has a molecular weight of 693.11 g/mol, XLogP of 13.32, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 156861639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).