[(6Z)-11-[tert-butyl(dimethyl)silyl]oxy-12-cyano-5-methylidenetrideca-6,12-dien-4-yl] acetate

C23H39NO3Si — CID 102399529

About [(6Z)-11-[tert-butyl(dimethyl)silyl]oxy-12-cyano-5-methylidenetrideca-6,12-dien-4-yl] acetate

[(6Z)-11-[tert-butyl(dimethyl)silyl]oxy-12-cyano-5-methylidenetrideca-6,12-dien-4-yl] acetate (PubChem CID 102399529) has the molecular formula C23H39NO3Si and a molecular weight of 405.66 g/mol. Its IUPAC name is [(6Z)-11-[tert-butyl(dimethyl)silyl]oxy-12-cyano-5-methylidenetrideca-6,12-dien-4-yl] acetate.

Molecular Properties

• Compound Name: [(6Z)-11-[tert-butyl(dimethyl)silyl]oxy-12-cyano-5-methylidenetrideca-6,12-dien-4-yl] acetate
• PubChem CID: 102399529
• Molecular Formula: C23H39NO3Si
• Molecular Weight: 405.66 g/mol
• Exact Mass: 405.27
• IUPAC Name: [(6Z)-11-[tert-butyl(dimethyl)silyl]oxy-12-cyano-5-methylidenetrideca-6,12-dien-4-yl] acetate
• SMILES: C=C(C#N)C(CCC/C=C\C(=C)C(CCC)OC(C)=O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H39NO3Si/c1-10-14-21(26-20(4)25)18(2)15-12-11-13-16-22(19(3)17-24)27-28(8,9)23(5,6)7/h12,15,21-22H,2-3,10-11,13-14,16H2,1,4-9H3/b15-12-
• InChIKey: FHOVNCVWZDZGNM-QINSGFPZSA-N
• XLogP: 6.47
• TPSA: 59.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.66
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6Z)-11-[tert-butyl(dimethyl)silyl]oxy-12-cyano-5-methylidenetrideca-6,12-dien-4-yl] acetate?

The IUPAC name of [(6Z)-11-[tert-butyl(dimethyl)silyl]oxy-12-cyano-5-methylidenetrideca-6,12-dien-4-yl] acetate (CID 102399529) is [(6Z)-11-[tert-butyl(dimethyl)silyl]oxy-12-cyano-5-methylidenetrideca-6,12-dien-4-yl] acetate.

What is the SMILES notation for [(6Z)-11-[tert-butyl(dimethyl)silyl]oxy-12-cyano-5-methylidenetrideca-6,12-dien-4-yl] acetate?

The canonical SMILES for [(6Z)-11-[tert-butyl(dimethyl)silyl]oxy-12-cyano-5-methylidenetrideca-6,12-dien-4-yl] acetate is C=C(C#N)C(CCC/C=C\C(=C)C(CCC)OC(C)=O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(6Z)-11-[tert-butyl(dimethyl)silyl]oxy-12-cyano-5-methylidenetrideca-6,12-dien-4-yl] acetate?

The InChIKey is FHOVNCVWZDZGNM-QINSGFPZSA-N. The full InChI is InChI=1S/C23H39NO3Si/c1-10-14-21(26-20(4)25)18(2)15-12-11-13-16-22(19(3)17-24)27-28(8,9)23(5,6)7/h12,15,21-22H,2-3,10-11,13-14,16H2,1,4-9H3/b15-12-.

What are the key properties of [(6Z)-11-[tert-butyl(dimethyl)silyl]oxy-12-cyano-5-methylidenetrideca-6,12-dien-4-yl] acetate?

[(6Z)-11-[tert-butyl(dimethyl)silyl]oxy-12-cyano-5-methylidenetrideca-6,12-dien-4-yl] acetate has a molecular weight of 405.66 g/mol, XLogP of 6.47, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z)-11-[tert-butyl(dimethyl)silyl]oxy-12-cyano-5-methylidenetrideca-6,12-dien-4-yl] acetate is sourced from PubChem (CID 102399529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).