[[4-[3-(2,6-dimethoxy-3-methylphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate

C29H36O8 — CID 54227631

About [[4-[3-(2,6-dimethoxy-3-methylphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate

[[4-[3-(2,6-dimethoxy-3-methylphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate (PubChem CID 54227631) has the molecular formula C29H36O8 and a molecular weight of 512.60 g/mol. Its IUPAC name is [[4-[3-(2,6-dimethoxy-3-methylphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[4-[3-(2,6-dimethoxy-3-methylphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate
• PubChem CID: 54227631
• Molecular Formula: C29H36O8
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.24
• IUPAC Name: [[4-[3-(2,6-dimethoxy-3-methylphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate
• SMILES: COc1ccc(C)c(OC)c1C=CC(=O)c1ccc(OC(OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C29H36O8/c1-18-10-17-23(33-8)21(24(18)34-9)15-16-22(30)19-11-13-20(14-12-19)35-27(36-25(31)28(2,3)4)37-26(32)29(5,6)7/h10-17,27H,1-9H3
• InChIKey: QGZGGBZRXKEZDS-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[3-(2,6-dimethoxy-3-methylphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate?

The IUPAC name of [[4-[3-(2,6-dimethoxy-3-methylphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate (CID 54227631) is [[4-[3-(2,6-dimethoxy-3-methylphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [[4-[3-(2,6-dimethoxy-3-methylphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate?

The canonical SMILES for [[4-[3-(2,6-dimethoxy-3-methylphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate is COc1ccc(C)c(OC)c1C=CC(=O)c1ccc(OC(OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)cc1.

What is the InChIKey of [[4-[3-(2,6-dimethoxy-3-methylphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate?

The InChIKey is QGZGGBZRXKEZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O8/c1-18-10-17-23(33-8)21(24(18)34-9)15-16-22(30)19-11-13-20(14-12-19)35-27(36-25(31)28(2,3)4)37-26(32)29(5,6)7/h10-17,27H,1-9H3.

What are the key properties of [[4-[3-(2,6-dimethoxy-3-methylphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate?

[[4-[3-(2,6-dimethoxy-3-methylphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate has a molecular weight of 512.60 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[3-(2,6-dimethoxy-3-methylphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 54227631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).