(E)-3-[4-methoxy-2-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl]phenyl]prop-2-enoic acid

C21H38O5Si3 — CID 70253109

About (E)-3-[4-methoxy-2-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl]phenyl]prop-2-enoic acid

(E)-3-[4-methoxy-2-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl]phenyl]prop-2-enoic acid (PubChem CID 70253109) has the molecular formula C21H38O5Si3 and a molecular weight of 454.79 g/mol. Its IUPAC name is (E)-3-[4-methoxy-2-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-methoxy-2-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl]phenyl]prop-2-enoic acid
• PubChem CID: 70253109
• Molecular Formula: C21H38O5Si3
• Molecular Weight: 454.79 g/mol
• Exact Mass: 454.20
• IUPAC Name: (E)-3-[4-methoxy-2-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl]phenyl]prop-2-enoic acid
• SMILES: COc1ccc(/C=C/C(=O)O)c(CC(C)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)c1
• InChI: InChI=1S/C21H38O5Si3/c1-17(16-29(9,25-27(3,4)5)26-28(6,7)8)14-19-15-20(24-2)12-10-18(19)11-13-21(22)23/h10-13,15,17H,14,16H2,1-9H3,(H,22,23)/b13-11+
• InChIKey: YJCKIEMIJJXWFX-ACCUITESSA-N
• XLogP: 5.75
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.79
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-2-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-methoxy-2-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl]phenyl]prop-2-enoic acid (CID 70253109) is (E)-3-[4-methoxy-2-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-methoxy-2-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-methoxy-2-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl]phenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)c(CC(C)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)c1.

What is the InChIKey of (E)-3-[4-methoxy-2-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl]phenyl]prop-2-enoic acid?

The InChIKey is YJCKIEMIJJXWFX-ACCUITESSA-N. The full InChI is InChI=1S/C21H38O5Si3/c1-17(16-29(9,25-27(3,4)5)26-28(6,7)8)14-19-15-20(24-2)12-10-18(19)11-13-21(22)23/h10-13,15,17H,14,16H2,1-9H3,(H,22,23)/b13-11+.

What are the key properties of (E)-3-[4-methoxy-2-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl]phenyl]prop-2-enoic acid?

(E)-3-[4-methoxy-2-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl]phenyl]prop-2-enoic acid has a molecular weight of 454.79 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-methoxy-2-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70253109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).