6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate

C40H50O6 — CID 101433036

About 6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate

6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 101433036) has the molecular formula C40H50O6 and a molecular weight of 626.83 g/mol. Its IUPAC name is 6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
• PubChem CID: 101433036
• Molecular Formula: C40H50O6
• Molecular Weight: 626.83 g/mol
• Exact Mass: 626.36
• IUPAC Name: 6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCCCOc1ccc(-c2ccc(OCCCCCCCCCOC(=O)/C=C/c3ccccc3)cc2)cc1
• InChI: InChI=1S/C40H50O6/c1-33(2)40(42)46-32-16-9-8-14-30-44-38-26-22-36(23-27-38)35-20-24-37(25-21-35)43-29-13-6-4-3-5-7-15-31-45-39(41)28-19-34-17-11-10-12-18-34/h10-12,17-28H,1,3-9,13-16,29-32H2,2H3/b28-19+
• InChIKey: VQBFVDNCHMJFRC-TURZUDJPSA-N
• XLogP: 9.78
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.83
LogP ≤ 5	9.78
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-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate?

The IUPAC name of 6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate (CID 101433036) is 6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate.

What is the SMILES notation for 6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate?

The canonical SMILES for 6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(-c2ccc(OCCCCCCCCCOC(=O)/C=C/c3ccccc3)cc2)cc1.

What is the InChIKey of 6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate?

The InChIKey is VQBFVDNCHMJFRC-TURZUDJPSA-N. The full InChI is InChI=1S/C40H50O6/c1-33(2)40(42)46-32-16-9-8-14-30-44-38-26-22-36(23-27-38)35-20-24-37(25-21-35)43-29-13-6-4-3-5-7-15-31-45-39(41)28-19-34-17-11-10-12-18-34/h10-12,17-28H,1,3-9,13-16,29-32H2,2H3/b28-19+.

What are the key properties of 6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate?

6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 626.83 g/mol, XLogP of 9.78, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 101433036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).