18-[3,5-ditert-butyl-4-[5-carboxy-2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)pentanoyl]oxyphenyl]octadecanoic acid

C66H104O8 — CID 54121778

About 18-[3,5-ditert-butyl-4-[5-carboxy-2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)pentanoyl]oxyphenyl]octadecanoic acid

18-[3,5-ditert-butyl-4-[5-carboxy-2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)pentanoyl]oxyphenyl]octadecanoic acid (PubChem CID 54121778) has the molecular formula C66H104O8 and a molecular weight of 1025.55 g/mol. Its IUPAC name is 18-[3,5-ditert-butyl-4-[5-carboxy-2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)pentanoyl]oxyphenyl]octadecanoic acid.

Molecular Properties

• Compound Name: 18-[3,5-ditert-butyl-4-[5-carboxy-2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)pentanoyl]oxyphenyl]octadecanoic acid
• PubChem CID: 54121778
• Molecular Formula: C66H104O8
• Molecular Weight: 1025.55 g/mol
• Exact Mass: 1024.77
• IUPAC Name: 18-[3,5-ditert-butyl-4-[5-carboxy-2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)pentanoyl]oxyphenyl]octadecanoic acid
• SMILES: CC(C)(C)c1cc(C(CCCC(=O)O)(C(=O)Oc2c(C(C)(C)C)cc(CCCCCCCCCCCCCCCCCC(=O)O)cc2C(C)(C)C)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C66H104O8/c1-60(2,3)48-41-46(42-49(56(48)71)61(4,5)6)66(38-34-37-55(69)70,47-43-50(62(7,8)9)57(72)51(44-47)63(10,11)12)59(73)74-58-52(64(13,14)15)39-45(40-53(58)65(16,17)18)35-32-30-28-26-24-22-20-19-21-23-25-27-29-31-33-36-54(67)68/h39-44,71-72H,19-38H2,1-18H3,(H,67,68)(H,69,70)
• InChIKey: NOFKBCOHYHTFQH-UHFFFAOYSA-N
• XLogP: 17.90
• TPSA: 141.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.55
LogP ≤ 5	17.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[3,5-ditert-butyl-4-[5-carboxy-2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)pentanoyl]oxyphenyl]octadecanoic acid?

The IUPAC name of 18-[3,5-ditert-butyl-4-[5-carboxy-2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)pentanoyl]oxyphenyl]octadecanoic acid (CID 54121778) is 18-[3,5-ditert-butyl-4-[5-carboxy-2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)pentanoyl]oxyphenyl]octadecanoic acid.

What is the SMILES notation for 18-[3,5-ditert-butyl-4-[5-carboxy-2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)pentanoyl]oxyphenyl]octadecanoic acid?

The canonical SMILES for 18-[3,5-ditert-butyl-4-[5-carboxy-2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)pentanoyl]oxyphenyl]octadecanoic acid is CC(C)(C)c1cc(C(CCCC(=O)O)(C(=O)Oc2c(C(C)(C)C)cc(CCCCCCCCCCCCCCCCCC(=O)O)cc2C(C)(C)C)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.

What is the InChIKey of 18-[3,5-ditert-butyl-4-[5-carboxy-2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)pentanoyl]oxyphenyl]octadecanoic acid?

The InChIKey is NOFKBCOHYHTFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H104O8/c1-60(2,3)48-41-46(42-49(56(48)71)61(4,5)6)66(38-34-37-55(69)70,47-43-50(62(7,8)9)57(72)51(44-47)63(10,11)12)59(73)74-58-52(64(13,14)15)39-45(40-53(58)65(16,17)18)35-32-30-28-26-24-22-20-19-21-23-25-27-29-31-33-36-54(67)68/h39-44,71-72H,19-38H2,1-18H3,(H,67,68)(H,69,70).

What are the key properties of 18-[3,5-ditert-butyl-4-[5-carboxy-2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)pentanoyl]oxyphenyl]octadecanoic acid?

18-[3,5-ditert-butyl-4-[5-carboxy-2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)pentanoyl]oxyphenyl]octadecanoic acid has a molecular weight of 1025.55 g/mol, XLogP of 17.90, 26 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[3,5-ditert-butyl-4-[5-carboxy-2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)pentanoyl]oxyphenyl]octadecanoic acid is sourced from PubChem (CID 54121778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).