6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate

C39H48O6 — CID 101433035

About 6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate

6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 101433035) has the molecular formula C39H48O6 and a molecular weight of 612.81 g/mol. Its IUPAC name is 6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
• PubChem CID: 101433035
• Molecular Formula: C39H48O6
• Molecular Weight: 612.81 g/mol
• Exact Mass: 612.35
• IUPAC Name: 6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCCCOc1ccc(-c2ccc(OCCCCCCCCOC(=O)/C=C/c3ccccc3)cc2)cc1
• InChI: InChI=1S/C39H48O6/c1-32(2)39(41)45-31-15-8-7-13-29-43-37-25-21-35(22-26-37)34-19-23-36(24-20-34)42-28-12-5-3-4-6-14-30-44-38(40)27-18-33-16-10-9-11-17-33/h9-11,16-27H,1,3-8,12-15,28-31H2,2H3/b27-18+
• InChIKey: JVFBLIXMQPJCME-OVVQPSECSA-N
• XLogP: 9.39
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.81
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate?

The IUPAC name of 6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate (CID 101433035) is 6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate.

What is the SMILES notation for 6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate?

The canonical SMILES for 6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(-c2ccc(OCCCCCCCCOC(=O)/C=C/c3ccccc3)cc2)cc1.

What is the InChIKey of 6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate?

The InChIKey is JVFBLIXMQPJCME-OVVQPSECSA-N. The full InChI is InChI=1S/C39H48O6/c1-32(2)39(41)45-31-15-8-7-13-29-43-37-25-21-35(22-26-37)34-19-23-36(24-20-34)42-28-12-5-3-4-6-14-30-44-38(40)27-18-33-16-10-9-11-17-33/h9-11,16-27H,1,3-8,12-15,28-31H2,2H3/b27-18+.

What are the key properties of 6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate?

6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 612.81 g/mol, XLogP of 9.39, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 101433035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).