[4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate

C37H44O8 — CID 121473977

About [4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate

[4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate (PubChem CID 121473977) has the molecular formula C37H44O8 and a molecular weight of 616.75 g/mol. Its IUPAC name is [4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate.

Molecular Properties

• Compound Name: [4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate
• PubChem CID: 121473977
• Molecular Formula: C37H44O8
• Molecular Weight: 616.75 g/mol
• Exact Mass: 616.30
• IUPAC Name: [4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate
• SMILES: CCCCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(-c3ccc(OCCOCCOC(=O)C(C)(C)CC)cc3)cc2)cc1
• InChI: InChI=1S/C37H44O8/c1-5-7-8-23-43-34(38)22-11-28-9-18-33(19-10-28)45-35(39)31-14-12-29(13-15-31)30-16-20-32(21-17-30)42-26-24-41-25-27-44-36(40)37(3,4)6-2/h9-22H,5-8,23-27H2,1-4H3/b22-11+
• InChIKey: MCQLMUZRDHVIJN-SSDVNMTOSA-N
• XLogP: 7.69
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.75
LogP ≤ 5	7.69
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 [4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate?

The IUPAC name of [4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate (CID 121473977) is [4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate.

What is the SMILES notation for [4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate?

The canonical SMILES for [4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate is CCCCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(-c3ccc(OCCOCCOC(=O)C(C)(C)CC)cc3)cc2)cc1.

What is the InChIKey of [4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate?

The InChIKey is MCQLMUZRDHVIJN-SSDVNMTOSA-N. The full InChI is InChI=1S/C37H44O8/c1-5-7-8-23-43-34(38)22-11-28-9-18-33(19-10-28)45-35(39)31-14-12-29(13-15-31)30-16-20-32(21-17-30)42-26-24-41-25-27-44-36(40)37(3,4)6-2/h9-22H,5-8,23-27H2,1-4H3/b22-11+.

What are the key properties of [4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate?

[4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate has a molecular weight of 616.75 g/mol, XLogP of 7.69, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate is sourced from PubChem (CID 121473977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).