1-[2-methyl-4-[1-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propan-2-yl 2-methylprop-2-enoate

C30H38O6 — CID 59739140

About 1-[2-methyl-4-[1-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propan-2-yl 2-methylprop-2-enoate

1-[2-methyl-4-[1-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propan-2-yl 2-methylprop-2-enoate (PubChem CID 59739140) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is 1-[2-methyl-4-[1-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 1-[2-methyl-4-[1-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propan-2-yl 2-methylprop-2-enoate
• PubChem CID: 59739140
• Molecular Formula: C30H38O6
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.27
• IUPAC Name: 1-[2-methyl-4-[1-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propan-2-yl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(C)COc1ccc(C(C)c2ccc(OCC(C)OC(=O)C(=C)C)c(C)c2)cc1C
• InChI: InChI=1S/C30H38O6/c1-18(2)29(31)35-22(7)16-33-27-12-10-25(14-20(27)5)24(9)26-11-13-28(21(6)15-26)34-17-23(8)36-30(32)19(3)4/h10-15,22-24H,1,3,16-17H2,2,4-9H3
• InChIKey: UXNYSYMNSHEFCX-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[1-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propan-2-yl 2-methylprop-2-enoate?

The IUPAC name of 1-[2-methyl-4-[1-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propan-2-yl 2-methylprop-2-enoate (CID 59739140) is 1-[2-methyl-4-[1-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propan-2-yl 2-methylprop-2-enoate.

What is the SMILES notation for 1-[2-methyl-4-[1-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propan-2-yl 2-methylprop-2-enoate?

The canonical SMILES for 1-[2-methyl-4-[1-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)COc1ccc(C(C)c2ccc(OCC(C)OC(=O)C(=C)C)c(C)c2)cc1C.

What is the InChIKey of 1-[2-methyl-4-[1-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propan-2-yl 2-methylprop-2-enoate?

The InChIKey is UXNYSYMNSHEFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O6/c1-18(2)29(31)35-22(7)16-33-27-12-10-25(14-20(27)5)24(9)26-11-13-28(21(6)15-26)34-17-23(8)36-30(32)19(3)4/h10-15,22-24H,1,3,16-17H2,2,4-9H3.

What are the key properties of 1-[2-methyl-4-[1-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propan-2-yl 2-methylprop-2-enoate?

1-[2-methyl-4-[1-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propan-2-yl 2-methylprop-2-enoate has a molecular weight of 494.63 g/mol, XLogP of 6.23, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-4-[1-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 59739140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).