ethyl (2E)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methylocta-2,7-dienoate

C29H40O3Si — CID 134866115

IUPACethyl (2E)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methylocta-2,7-dienoate
SMILESC=CC(C)(CC/C=C/C(=O)OCC)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H40O3Si/c1-7-29(6,22-16-15-21-27(30)31-8-2)23-24-32-33(28(3,4)5,25-17-11-9-12-18-25)26-19-13-10-14-20-26/h7,9-15,17-21H,1,8,16,22-24H2,2-6H3/b21-15+
InChIKeyBMUIREUIXYSTHI-RCCKNPSSSA-N
MW464.72 g/mol
LogP6.04
Rot. Bonds12

About ethyl (2E)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methylocta-2,7-dienoate

ethyl (2E)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methylocta-2,7-dienoate (PubChem CID 134866115) has the molecular formula C29H40O3Si and a molecular weight of 464.72 g/mol. Its IUPAC name is ethyl (2E)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methylocta-2,7-dienoate.

Molecular Properties

Compound Nameethyl (2E)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methylocta-2,7-dienoate
PubChem CID134866115
Molecular FormulaC29H40O3Si
Molecular Weight464.72 g/mol
Exact Mass464.27
IUPAC Nameethyl (2E)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methylocta-2,7-dienoate
SMILESC=CC(C)(CC/C=C/C(=O)OCC)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H40O3Si/c1-7-29(6,22-16-15-21-27(30)31-8-2)23-24-32-33(28(3,4)5,25-17-11-9-12-18-25)26-19-13-10-14-20-26/h7,9-15,17-21H,1,8,16,22-24H2,2-6H3/b21-15+
InChIKeyBMUIREUIXYSTHI-RCCKNPSSSA-N
XLogP6.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.72
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methylocta-2,7-dienoate?
The IUPAC name of ethyl (2E)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methylocta-2,7-dienoate (CID 134866115) is ethyl (2E)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methylocta-2,7-dienoate.
What is the SMILES notation for ethyl (2E)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methylocta-2,7-dienoate?
The canonical SMILES for ethyl (2E)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methylocta-2,7-dienoate is C=CC(C)(CC/C=C/C(=O)OCC)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl (2E)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methylocta-2,7-dienoate?
The InChIKey is BMUIREUIXYSTHI-RCCKNPSSSA-N. The full InChI is InChI=1S/C29H40O3Si/c1-7-29(6,22-16-15-21-27(30)31-8-2)23-24-32-33(28(3,4)5,25-17-11-9-12-18-25)26-19-13-10-14-20-26/h7,9-15,17-21H,1,8,16,22-24H2,2-6H3/b21-15+.
What are the key properties of ethyl (2E)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methylocta-2,7-dienoate?
ethyl (2E)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methylocta-2,7-dienoate has a molecular weight of 464.72 g/mol, XLogP of 6.04, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methylocta-2,7-dienoate is sourced from PubChem (CID 134866115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).