4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate

C30H34O6 — CID 58987347

About 4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate

4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate (PubChem CID 58987347) has the molecular formula C30H34O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is 4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
• PubChem CID: 58987347
• Molecular Formula: C30H34O6
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.24
• IUPAC Name: 4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCOc1ccc(C#Cc2ccc(OCCCCOC(=O)C(=C)C)cc2)cc1
• InChI: InChI=1S/C30H34O6/c1-23(2)29(31)35-21-7-5-19-33-27-15-11-25(12-16-27)9-10-26-13-17-28(18-14-26)34-20-6-8-22-36-30(32)24(3)4/h11-18H,1,3,5-8,19-22H2,2,4H3
• InChIKey: FSBZUTHNQSHAFF-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	5.64
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate?

The IUPAC name of 4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate (CID 58987347) is 4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate.

What is the SMILES notation for 4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate?

The canonical SMILES for 4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCOc1ccc(C#Cc2ccc(OCCCCOC(=O)C(=C)C)cc2)cc1.

What is the InChIKey of 4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate?

The InChIKey is FSBZUTHNQSHAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O6/c1-23(2)29(31)35-21-7-5-19-33-27-15-11-25(12-16-27)9-10-26-13-17-28(18-14-26)34-20-6-8-22-36-30(32)24(3)4/h11-18H,1,3,5-8,19-22H2,2,4H3.

What are the key properties of 4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate?

4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate has a molecular weight of 490.60 g/mol, XLogP of 5.64, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 58987347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).