ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate

C23H44N2O4Si3 — CID 25259602

About ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate

ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate (PubChem CID 25259602) has the molecular formula C23H44N2O4Si3 and a molecular weight of 496.87 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate
• PubChem CID: 25259602
• Molecular Formula: C23H44N2O4Si3
• Molecular Weight: 496.87 g/mol
• Exact Mass: 496.26
• IUPAC Name: ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate
• SMILES: CCOC(=O)/C(C#N)=C1\C=C(NCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)CC(C)(C)C1
• InChI: InChI=1S/C23H44N2O4Si3/c1-11-27-22(26)21(18-24)19-15-20(17-23(2,3)16-19)25-13-12-14-32(10,28-30(4,5)6)29-31(7,8)9/h15,25H,11-14,16-17H2,1-10H3/b21-19+
• InChIKey: ASSVCZZPMGZDSJ-XUTLUUPISA-N
• XLogP: 5.83
• TPSA: 80.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.87
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate?

The IUPAC name of ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate (CID 25259602) is ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate.

What is the SMILES notation for ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate?

The canonical SMILES for ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate is CCOC(=O)/C(C#N)=C1\C=C(NCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)CC(C)(C)C1.

What is the InChIKey of ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate?

The InChIKey is ASSVCZZPMGZDSJ-XUTLUUPISA-N. The full InChI is InChI=1S/C23H44N2O4Si3/c1-11-27-22(26)21(18-24)19-15-20(17-23(2,3)16-19)25-13-12-14-32(10,28-30(4,5)6)29-31(7,8)9/h15,25H,11-14,16-17H2,1-10H3/b21-19+.

What are the key properties of ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate?

ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate has a molecular weight of 496.87 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 25259602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).