tert-butyl (2E,6S,8E,10E)-2,6-dimethyl-12-tri(propan-2-yl)silyloxydodeca-2,8,10-trienoate

C27H50O3Si — CID 132552459

About tert-butyl (2E,6S,8E,10E)-2,6-dimethyl-12-tri(propan-2-yl)silyloxydodeca-2,8,10-trienoate

tert-butyl (2E,6S,8E,10E)-2,6-dimethyl-12-tri(propan-2-yl)silyloxydodeca-2,8,10-trienoate (PubChem CID 132552459) has the molecular formula C27H50O3Si and a molecular weight of 450.78 g/mol. Its IUPAC name is tert-butyl (2E,6S,8E,10E)-2,6-dimethyl-12-tri(propan-2-yl)silyloxydodeca-2,8,10-trienoate.

Molecular Properties

• Compound Name: tert-butyl (2E,6S,8E,10E)-2,6-dimethyl-12-tri(propan-2-yl)silyloxydodeca-2,8,10-trienoate
• PubChem CID: 132552459
• Molecular Formula: C27H50O3Si
• Molecular Weight: 450.78 g/mol
• Exact Mass: 450.35
• IUPAC Name: tert-butyl (2E,6S,8E,10E)-2,6-dimethyl-12-tri(propan-2-yl)silyloxydodeca-2,8,10-trienoate
• SMILES: C/C(=C\CC[C@H](C)C/C=C/C=C/CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H50O3Si/c1-21(2)31(22(3)4,23(5)6)29-20-15-13-12-14-17-24(7)18-16-19-25(8)26(28)30-27(9,10)11/h12-15,19,21-24H,16-18,20H2,1-11H3/b14-12+,15-13+,25-19+/t24-/m1/s1
• InChIKey: PBLFAYWKDAMEHE-SBVINKAJSA-N
• XLogP: 8.39
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.78
LogP ≤ 5	8.39
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 tert-butyl (2E,6S,8E,10E)-2,6-dimethyl-12-tri(propan-2-yl)silyloxydodeca-2,8,10-trienoate?

The IUPAC name of tert-butyl (2E,6S,8E,10E)-2,6-dimethyl-12-tri(propan-2-yl)silyloxydodeca-2,8,10-trienoate (CID 132552459) is tert-butyl (2E,6S,8E,10E)-2,6-dimethyl-12-tri(propan-2-yl)silyloxydodeca-2,8,10-trienoate.

What is the SMILES notation for tert-butyl (2E,6S,8E,10E)-2,6-dimethyl-12-tri(propan-2-yl)silyloxydodeca-2,8,10-trienoate?

The canonical SMILES for tert-butyl (2E,6S,8E,10E)-2,6-dimethyl-12-tri(propan-2-yl)silyloxydodeca-2,8,10-trienoate is C/C(=C\CC[C@H](C)C/C=C/C=C/CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2E,6S,8E,10E)-2,6-dimethyl-12-tri(propan-2-yl)silyloxydodeca-2,8,10-trienoate?

The InChIKey is PBLFAYWKDAMEHE-SBVINKAJSA-N. The full InChI is InChI=1S/C27H50O3Si/c1-21(2)31(22(3)4,23(5)6)29-20-15-13-12-14-17-24(7)18-16-19-25(8)26(28)30-27(9,10)11/h12-15,19,21-24H,16-18,20H2,1-11H3/b14-12+,15-13+,25-19+/t24-/m1/s1.

What are the key properties of tert-butyl (2E,6S,8E,10E)-2,6-dimethyl-12-tri(propan-2-yl)silyloxydodeca-2,8,10-trienoate?

tert-butyl (2E,6S,8E,10E)-2,6-dimethyl-12-tri(propan-2-yl)silyloxydodeca-2,8,10-trienoate has a molecular weight of 450.78 g/mol, XLogP of 8.39, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2E,6S,8E,10E)-2,6-dimethyl-12-tri(propan-2-yl)silyloxydodeca-2,8,10-trienoate is sourced from PubChem (CID 132552459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).