[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[9-(2-tert-butyl-2,3,3-trimethylbutanoyl)oxynonoxy]benzoate

C38H54O8 — CID 146228651

About [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[9-(2-tert-butyl-2,3,3-trimethylbutanoyl)oxynonoxy]benzoate

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[9-(2-tert-butyl-2,3,3-trimethylbutanoyl)oxynonoxy]benzoate (PubChem CID 146228651) has the molecular formula C38H54O8 and a molecular weight of 638.84 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[9-(2-tert-butyl-2,3,3-trimethylbutanoyl)oxynonoxy]benzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[9-(2-tert-butyl-2,3,3-trimethylbutanoyl)oxynonoxy]benzoate
• PubChem CID: 146228651
• Molecular Formula: C38H54O8
• Molecular Weight: 638.84 g/mol
• Exact Mass: 638.38
• IUPAC Name: [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[9-(2-tert-butyl-2,3,3-trimethylbutanoyl)oxynonoxy]benzoate
• SMILES: COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCCCCCCCOC(=O)C(C)(C(C)(C)C)C(C)(C)C)cc2)c(OC)c1
• InChI: InChI=1S/C38H54O8/c1-36(2,3)38(7,37(4,5)6)35(41)45-26-16-14-12-10-11-13-15-25-44-30-21-19-29(20-22-30)34(40)46-31-23-17-28(27-32(31)42-8)18-24-33(39)43-9/h17-24,27H,10-16,25-26H2,1-9H3/b24-18+
• InChIKey: IVAAXAYSCOSJIT-HKOYGPOVSA-N
• XLogP: 8.85
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.84
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[9-(2-tert-butyl-2,3,3-trimethylbutanoyl)oxynonoxy]benzoate?

The IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[9-(2-tert-butyl-2,3,3-trimethylbutanoyl)oxynonoxy]benzoate (CID 146228651) is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[9-(2-tert-butyl-2,3,3-trimethylbutanoyl)oxynonoxy]benzoate.

What is the SMILES notation for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[9-(2-tert-butyl-2,3,3-trimethylbutanoyl)oxynonoxy]benzoate?

The canonical SMILES for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[9-(2-tert-butyl-2,3,3-trimethylbutanoyl)oxynonoxy]benzoate is COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCCCCCCCOC(=O)C(C)(C(C)(C)C)C(C)(C)C)cc2)c(OC)c1.

What is the InChIKey of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[9-(2-tert-butyl-2,3,3-trimethylbutanoyl)oxynonoxy]benzoate?

The InChIKey is IVAAXAYSCOSJIT-HKOYGPOVSA-N. The full InChI is InChI=1S/C38H54O8/c1-36(2,3)38(7,37(4,5)6)35(41)45-26-16-14-12-10-11-13-15-25-44-30-21-19-29(20-22-30)34(40)46-31-23-17-28(27-32(31)42-8)18-24-33(39)43-9/h17-24,27H,10-16,25-26H2,1-9H3/b24-18+.

What are the key properties of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[9-(2-tert-butyl-2,3,3-trimethylbutanoyl)oxynonoxy]benzoate?

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[9-(2-tert-butyl-2,3,3-trimethylbutanoyl)oxynonoxy]benzoate has a molecular weight of 638.84 g/mol, XLogP of 8.85, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[9-(2-tert-butyl-2,3,3-trimethylbutanoyl)oxynonoxy]benzoate is sourced from PubChem (CID 146228651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).