tert-butyl-[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]-diphenylsilane

C31H44O2Si — CID 11005297

IUPACtert-butyl-[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]-diphenylsilane
SMILESC/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C31H44O2Si/c1-25(21-22-29-31(6,7)33-29)15-14-16-26(2)23-24-32-34(30(3,4)5,27-17-10-8-11-18-27)28-19-12-9-13-20-28/h8-13,15,17-20,23,29H,14,16,21-22,24H2,1-7H3/b25-15+,26-23+
InChIKeyKQEXMFOSKFALHR-PZGDPEPUSA-N
MW476.78 g/mol
LogP7.19
Rot. Bonds11

About tert-butyl-[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]-diphenylsilane

tert-butyl-[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]-diphenylsilane (PubChem CID 11005297) has the molecular formula C31H44O2Si and a molecular weight of 476.78 g/mol. Its IUPAC name is tert-butyl-[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]-diphenylsilane
PubChem CID11005297
Molecular FormulaC31H44O2Si
Molecular Weight476.78 g/mol
Exact Mass476.31
IUPAC Nametert-butyl-[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]-diphenylsilane
SMILESC/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C31H44O2Si/c1-25(21-22-29-31(6,7)33-29)15-14-16-26(2)23-24-32-34(30(3,4)5,27-17-10-8-11-18-27)28-19-12-9-13-20-28/h8-13,15,17-20,23,29H,14,16,21-22,24H2,1-7H3/b25-15+,26-23+
InChIKeyKQEXMFOSKFALHR-PZGDPEPUSA-N
XLogP7.19
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.78
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]-diphenylsilane (CID 11005297) is tert-butyl-[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]-diphenylsilane is C/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of tert-butyl-[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]-diphenylsilane?
The InChIKey is KQEXMFOSKFALHR-PZGDPEPUSA-N. The full InChI is InChI=1S/C31H44O2Si/c1-25(21-22-29-31(6,7)33-29)15-14-16-26(2)23-24-32-34(30(3,4)5,27-17-10-8-11-18-27)28-19-12-9-13-20-28/h8-13,15,17-20,23,29H,14,16,21-22,24H2,1-7H3/b25-15+,26-23+.
What are the key properties of tert-butyl-[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]-diphenylsilane?
tert-butyl-[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]-diphenylsilane has a molecular weight of 476.78 g/mol, XLogP of 7.19, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]-diphenylsilane is sourced from PubChem (CID 11005297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).