6-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-tert-butyl-2,4,4-trimethylpentanoate

C28H44O5 — CID 123802501

About 6-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-tert-butyl-2,4,4-trimethylpentanoate

6-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 123802501) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is 6-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

• Compound Name: 6-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
• PubChem CID: 123802501
• Molecular Formula: C28H44O5
• Molecular Weight: 460.66 g/mol
• Exact Mass: 460.32
• IUPAC Name: 6-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
• SMILES: COC(=O)C=Cc1ccc(OCCCCCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C28H44O5/c1-26(2,3)21-28(7,27(4,5)6)25(30)33-20-12-10-9-11-19-32-23-16-13-22(14-17-23)15-18-24(29)31-8/h13-18H,9-12,19-21H2,1-8H3
• InChIKey: DDOJVIWUUOAQDS-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.66
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(3-methoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-tert-butyl-2,4,4-trimethylpentanoate?

The IUPAC name of 6-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 123802501) is 6-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-tert-butyl-2,4,4-trimethylpentanoate.

What is the SMILES notation for 6-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-tert-butyl-2,4,4-trimethylpentanoate?

The canonical SMILES for 6-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-tert-butyl-2,4,4-trimethylpentanoate is COC(=O)C=Cc1ccc(OCCCCCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)cc1.

What is the InChIKey of 6-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-tert-butyl-2,4,4-trimethylpentanoate?

The InChIKey is DDOJVIWUUOAQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O5/c1-26(2,3)21-28(7,27(4,5)6)25(30)33-20-12-10-9-11-19-32-23-16-13-22(14-17-23)15-18-24(29)31-8/h13-18H,9-12,19-21H2,1-8H3.

What are the key properties of 6-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-tert-butyl-2,4,4-trimethylpentanoate?

6-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 460.66 g/mol, XLogP of 6.84, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 123802501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).