2-[1-[2-ethyl-4-[3-[methyl-bis(trimethylsilyloxy)silyl]prop-2-enoxy]phenyl]propylidene]propanedioic acid

C24H40O7Si3 — CID 67581700

About 2-[1-[2-ethyl-4-[3-[methyl-bis(trimethylsilyloxy)silyl]prop-2-enoxy]phenyl]propylidene]propanedioic acid

2-[1-[2-ethyl-4-[3-[methyl-bis(trimethylsilyloxy)silyl]prop-2-enoxy]phenyl]propylidene]propanedioic acid (PubChem CID 67581700) has the molecular formula C24H40O7Si3 and a molecular weight of 524.84 g/mol. Its IUPAC name is 2-[1-[2-ethyl-4-[3-[methyl-bis(trimethylsilyloxy)silyl]prop-2-enoxy]phenyl]propylidene]propanedioic acid.

Molecular Properties

• Compound Name: 2-[1-[2-ethyl-4-[3-[methyl-bis(trimethylsilyloxy)silyl]prop-2-enoxy]phenyl]propylidene]propanedioic acid
• PubChem CID: 67581700
• Molecular Formula: C24H40O7Si3
• Molecular Weight: 524.84 g/mol
• Exact Mass: 524.21
• IUPAC Name: 2-[1-[2-ethyl-4-[3-[methyl-bis(trimethylsilyloxy)silyl]prop-2-enoxy]phenyl]propylidene]propanedioic acid
• SMILES: CCC(=C(C(=O)O)C(=O)O)c1ccc(OCC=C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)cc1CC
• InChI: InChI=1S/C24H40O7Si3/c1-10-18-17-19(13-14-21(18)20(11-2)22(23(25)26)24(27)28)29-15-12-16-34(9,30-32(3,4)5)31-33(6,7)8/h12-14,16-17H,10-11,15H2,1-9H3,(H,25,26)(H,27,28)
• InChIKey: UKBYKQKFJVINOF-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.84
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-ethyl-4-[3-[methyl-bis(trimethylsilyloxy)silyl]prop-2-enoxy]phenyl]propylidene]propanedioic acid?

The IUPAC name of 2-[1-[2-ethyl-4-[3-[methyl-bis(trimethylsilyloxy)silyl]prop-2-enoxy]phenyl]propylidene]propanedioic acid (CID 67581700) is 2-[1-[2-ethyl-4-[3-[methyl-bis(trimethylsilyloxy)silyl]prop-2-enoxy]phenyl]propylidene]propanedioic acid.

What is the SMILES notation for 2-[1-[2-ethyl-4-[3-[methyl-bis(trimethylsilyloxy)silyl]prop-2-enoxy]phenyl]propylidene]propanedioic acid?

The canonical SMILES for 2-[1-[2-ethyl-4-[3-[methyl-bis(trimethylsilyloxy)silyl]prop-2-enoxy]phenyl]propylidene]propanedioic acid is CCC(=C(C(=O)O)C(=O)O)c1ccc(OCC=C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)cc1CC.

What is the InChIKey of 2-[1-[2-ethyl-4-[3-[methyl-bis(trimethylsilyloxy)silyl]prop-2-enoxy]phenyl]propylidene]propanedioic acid?

The InChIKey is UKBYKQKFJVINOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O7Si3/c1-10-18-17-19(13-14-21(18)20(11-2)22(23(25)26)24(27)28)29-15-12-16-34(9,30-32(3,4)5)31-33(6,7)8/h12-14,16-17H,10-11,15H2,1-9H3,(H,25,26)(H,27,28).

What are the key properties of 2-[1-[2-ethyl-4-[3-[methyl-bis(trimethylsilyloxy)silyl]prop-2-enoxy]phenyl]propylidene]propanedioic acid?

2-[1-[2-ethyl-4-[3-[methyl-bis(trimethylsilyloxy)silyl]prop-2-enoxy]phenyl]propylidene]propanedioic acid has a molecular weight of 524.84 g/mol, XLogP of 5.83, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-ethyl-4-[3-[methyl-bis(trimethylsilyloxy)silyl]prop-2-enoxy]phenyl]propylidene]propanedioic acid is sourced from PubChem (CID 67581700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).