[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

C28H32O8 — CID 18690292

About [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (PubChem CID 18690292) has the molecular formula C28H32O8 and a molecular weight of 496.56 g/mol. Its IUPAC name is [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.

Molecular Properties

• Compound Name: [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
• PubChem CID: 18690292
• Molecular Formula: C28H32O8
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.21
• IUPAC Name: [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
• SMILES: C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OC)cc2)cc1OC
• InChI: InChI=1S/C28H32O8/c1-20(2)27(30)35-18-8-6-5-7-17-34-24-15-12-22(19-25(24)32-3)28(31)36-23-13-9-21(10-14-23)11-16-26(29)33-4/h9-16,19H,1,5-8,17-18H2,2-4H3/b16-11+
• InChIKey: QPJKIPIIXQCAPX-LFIBNONCSA-N
• XLogP: 5.16
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	5.16
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-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?

The IUPAC name of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (CID 18690292) is [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.

What is the SMILES notation for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?

The canonical SMILES for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OC)cc2)cc1OC.

What is the InChIKey of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?

The InChIKey is QPJKIPIIXQCAPX-LFIBNONCSA-N. The full InChI is InChI=1S/C28H32O8/c1-20(2)27(30)35-18-8-6-5-7-17-34-24-15-12-22(19-25(24)32-3)28(31)36-23-13-9-21(10-14-23)11-16-26(29)33-4/h9-16,19H,1,5-8,17-18H2,2-4H3/b16-11+.

What are the key properties of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?

[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate has a molecular weight of 496.56 g/mol, XLogP of 5.16, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is sourced from PubChem (CID 18690292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).