ethyl (2E)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate

C27H46O3Si — CID 12000508

About ethyl (2E)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate

ethyl (2E)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate (PubChem CID 12000508) has the molecular formula C27H46O3Si and a molecular weight of 446.75 g/mol. Its IUPAC name is ethyl (2E)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate
• PubChem CID: 12000508
• Molecular Formula: C27H46O3Si
• Molecular Weight: 446.75 g/mol
• Exact Mass: 446.32
• IUPAC Name: ethyl (2E)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate
• SMILES: CCOC(=O)/C=C1/C=C/C(C)(O[Si](C)(C)C(C)(C)C)CC/C=C(/C)CC/C=C(\C)CC1
• InChI: InChI=1S/C27H46O3Si/c1-10-29-25(28)21-24-17-16-23(3)14-11-13-22(2)15-12-19-27(7,20-18-24)30-31(8,9)26(4,5)6/h14-15,18,20-21H,10-13,16-17,19H2,1-9H3/b20-18+,22-15-,23-14+,24-21+
• InChIKey: UPTOFHJFRWMABB-KMFXCQJGSA-N
• XLogP: 8.06
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.75
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate?

The IUPAC name of ethyl (2E)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate (CID 12000508) is ethyl (2E)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate.

What is the SMILES notation for ethyl (2E)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate?

The canonical SMILES for ethyl (2E)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate is CCOC(=O)/C=C1/C=C/C(C)(O[Si](C)(C)C(C)(C)C)CC/C=C(/C)CC/C=C(\C)CC1.

What is the InChIKey of ethyl (2E)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate?

The InChIKey is UPTOFHJFRWMABB-KMFXCQJGSA-N. The full InChI is InChI=1S/C27H46O3Si/c1-10-29-25(28)21-24-17-16-23(3)14-11-13-22(2)15-12-19-27(7,20-18-24)30-31(8,9)26(4,5)6/h14-15,18,20-21H,10-13,16-17,19H2,1-9H3/b20-18+,22-15-,23-14+,24-21+.

What are the key properties of ethyl (2E)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate?

ethyl (2E)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate has a molecular weight of 446.75 g/mol, XLogP of 8.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate is sourced from PubChem (CID 12000508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).