ethyl (2Z,4E)-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate

C21H36O3Si — CID 10761306

About ethyl (2Z,4E)-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate

ethyl (2Z,4E)-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate (PubChem CID 10761306) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is ethyl (2Z,4E)-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl (2Z,4E)-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate
• PubChem CID: 10761306
• Molecular Formula: C21H36O3Si
• Molecular Weight: 364.60 g/mol
• Exact Mass: 364.24
• IUPAC Name: ethyl (2Z,4E)-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate
• SMILES: CCOC(=O)/C=C(C)\C=C\C1=C(C)C(O[Si](C)(C)C(C)(C)C)CCC1
• InChI: InChI=1S/C21H36O3Si/c1-9-23-20(22)15-16(2)13-14-18-11-10-12-19(17(18)3)24-25(7,8)21(4,5)6/h13-15,19H,9-12H2,1-8H3/b14-13+,16-15-
• InChIKey: OZOIRMWOESPHJK-MSBKQZQESA-N
• XLogP: 5.94
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.60
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate?

The IUPAC name of ethyl (2Z,4E)-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate (CID 10761306) is ethyl (2Z,4E)-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate.

What is the SMILES notation for ethyl (2Z,4E)-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate?

The canonical SMILES for ethyl (2Z,4E)-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate is CCOC(=O)/C=C(C)\C=C\C1=C(C)C(O[Si](C)(C)C(C)(C)C)CCC1.

What is the InChIKey of ethyl (2Z,4E)-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate?

The InChIKey is OZOIRMWOESPHJK-MSBKQZQESA-N. The full InChI is InChI=1S/C21H36O3Si/c1-9-23-20(22)15-16(2)13-14-18-11-10-12-19(17(18)3)24-25(7,8)21(4,5)6/h13-15,19H,9-12H2,1-8H3/b14-13+,16-15-.

What are the key properties of ethyl (2Z,4E)-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate?

ethyl (2Z,4E)-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 364.60 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,4E)-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 10761306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).