2-[4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenyl]butoxy]ethyl 2-methylprop-2-enoate

C31H40O6 — CID 59156117

About 2-[4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenyl]butoxy]ethyl 2-methylprop-2-enoate

2-[4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenyl]butoxy]ethyl 2-methylprop-2-enoate (PubChem CID 59156117) has the molecular formula C31H40O6 and a molecular weight of 508.66 g/mol. Its IUPAC name is 2-[4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenyl]butoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenyl]butoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 59156117
• Molecular Formula: C31H40O6
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.28
• IUPAC Name: 2-[4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenyl]butoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOCCCCc1ccc(C(C)(C)c2ccc(OCCOC(=O)C(=C)C)cc2)cc1
• InChI: InChI=1S/C31H40O6/c1-23(2)29(32)36-20-19-34-18-8-7-9-25-10-12-26(13-11-25)31(5,6)27-14-16-28(17-15-27)35-21-22-37-30(33)24(3)4/h10-17H,1,3,7-9,18-22H2,2,4-6H3
• InChIKey: OKPRZPULUDYART-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	5.97
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 2-[4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenyl]butoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenyl]butoxy]ethyl 2-methylprop-2-enoate (CID 59156117) is 2-[4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenyl]butoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenyl]butoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenyl]butoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCCCCc1ccc(C(C)(C)c2ccc(OCCOC(=O)C(=C)C)cc2)cc1.

What is the InChIKey of 2-[4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenyl]butoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is OKPRZPULUDYART-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O6/c1-23(2)29(32)36-20-19-34-18-8-7-9-25-10-12-26(13-11-25)31(5,6)27-14-16-28(17-15-27)35-21-22-37-30(33)24(3)4/h10-17H,1,3,7-9,18-22H2,2,4-6H3.

What are the key properties of 2-[4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenyl]butoxy]ethyl 2-methylprop-2-enoate?

2-[4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenyl]butoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 508.66 g/mol, XLogP of 5.97, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenyl]butoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59156117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).