8-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]octan-3-yl 2-methylprop-2-enoate

C28H34O6 — CID 162519393

About 8-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]octan-3-yl 2-methylprop-2-enoate

8-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]octan-3-yl 2-methylprop-2-enoate (PubChem CID 162519393) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is 8-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]octan-3-yl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 8-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]octan-3-yl 2-methylprop-2-enoate
• PubChem CID: 162519393
• Molecular Formula: C28H34O6
• Molecular Weight: 466.57 g/mol
• Exact Mass: 466.24
• IUPAC Name: 8-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]octan-3-yl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(CC)CCCCCOc1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C28H34O6/c1-5-23(34-28(30)21(2)3)9-7-6-8-20-32-25-15-17-26(18-16-25)33-27(29)19-12-22-10-13-24(31-4)14-11-22/h10-19,23H,2,5-9,20H2,1,3-4H3/b19-12+
• InChIKey: OPZKGTQHCQIFLD-XDHOZWIPSA-N
• XLogP: 6.15
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.57
LogP ≤ 5	6.15
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]octan-3-yl 2-methylprop-2-enoate?

The IUPAC name of 8-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]octan-3-yl 2-methylprop-2-enoate (CID 162519393) is 8-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]octan-3-yl 2-methylprop-2-enoate.

What is the SMILES notation for 8-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]octan-3-yl 2-methylprop-2-enoate?

The canonical SMILES for 8-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]octan-3-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)CCCCCOc1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1.

What is the InChIKey of 8-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]octan-3-yl 2-methylprop-2-enoate?

The InChIKey is OPZKGTQHCQIFLD-XDHOZWIPSA-N. The full InChI is InChI=1S/C28H34O6/c1-5-23(34-28(30)21(2)3)9-7-6-8-20-32-25-15-17-26(18-16-25)33-27(29)19-12-22-10-13-24(31-4)14-11-22/h10-19,23H,2,5-9,20H2,1,3-4H3/b19-12+.

What are the key properties of 8-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]octan-3-yl 2-methylprop-2-enoate?

8-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]octan-3-yl 2-methylprop-2-enoate has a molecular weight of 466.57 g/mol, XLogP of 6.15, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]octan-3-yl 2-methylprop-2-enoate is sourced from PubChem (CID 162519393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).