6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate

C26H30O6 — CID 100959401

About 6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate

6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 100959401) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is 6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
• PubChem CID: 100959401
• Molecular Formula: C26H30O6
• Molecular Weight: 438.52 g/mol
• Exact Mass: 438.20
• IUPAC Name: 6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C26H30O6/c1-20(2)26(28)31-19-7-5-4-6-18-30-23-11-8-21(9-12-23)10-17-25(27)32-24-15-13-22(29-3)14-16-24/h8-17H,1,4-7,18-19H2,2-3H3/b17-10+
• InChIKey: MDYZZKVBGRKBBE-LICLKQGHSA-N
• XLogP: 5.37
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.52
LogP ≤ 5	5.37
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 6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate?

The IUPAC name of 6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate (CID 100959401) is 6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate.

What is the SMILES notation for 6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate?

The canonical SMILES for 6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(OC)cc2)cc1.

What is the InChIKey of 6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate?

The InChIKey is MDYZZKVBGRKBBE-LICLKQGHSA-N. The full InChI is InChI=1S/C26H30O6/c1-20(2)26(28)31-19-7-5-4-6-18-30-23-11-8-21(9-12-23)10-17-25(27)32-24-15-13-22(29-3)14-16-24/h8-17H,1,4-7,18-19H2,2-3H3/b17-10+.

What are the key properties of 6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate?

6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 438.52 g/mol, XLogP of 5.37, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 100959401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).