tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodopropoxy]-dimethylsilane

C19H37IO2Si — CID 10551589

IUPACtert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodopropoxy]-dimethylsilane
SMILESCC(C)=CCC/C(C)=C/CO[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)I
InChIInChI=1S/C19H37IO2Si/c1-15(2)11-10-12-16(3)13-14-21-18(17(4)20)22-23(8,9)19(5,6)7/h11,13,17-18H,10,12,14H2,1-9H3/b16-13+/t17-,18+/m1/s1
InChIKeyBLAISTKPNYUTAW-WWMCSRHNSA-N
MW452.49 g/mol
LogP6.87
Rot. Bonds9

About tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodopropoxy]-dimethylsilane

tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodopropoxy]-dimethylsilane (PubChem CID 10551589) has the molecular formula C19H37IO2Si and a molecular weight of 452.49 g/mol. Its IUPAC name is tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodopropoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodopropoxy]-dimethylsilane
PubChem CID10551589
Molecular FormulaC19H37IO2Si
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Nametert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodopropoxy]-dimethylsilane
SMILESCC(C)=CCC/C(C)=C/CO[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)I
InChIInChI=1S/C19H37IO2Si/c1-15(2)11-10-12-16(3)13-14-21-18(17(4)20)22-23(8,9)19(5,6)7/h11,13,17-18H,10,12,14H2,1-9H3/b16-13+/t17-,18+/m1/s1
InChIKeyBLAISTKPNYUTAW-WWMCSRHNSA-N
XLogP6.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodopropoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodopropoxy]-dimethylsilane (CID 10551589) is tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodopropoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodopropoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodopropoxy]-dimethylsilane is CC(C)=CCC/C(C)=C/CO[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)I.
What is the InChIKey of tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodopropoxy]-dimethylsilane?
The InChIKey is BLAISTKPNYUTAW-WWMCSRHNSA-N. The full InChI is InChI=1S/C19H37IO2Si/c1-15(2)11-10-12-16(3)13-14-21-18(17(4)20)22-23(8,9)19(5,6)7/h11,13,17-18H,10,12,14H2,1-9H3/b16-13+/t17-,18+/m1/s1.
What are the key properties of tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodopropoxy]-dimethylsilane?
tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodopropoxy]-dimethylsilane has a molecular weight of 452.49 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodopropoxy]-dimethylsilane is sourced from PubChem (CID 10551589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).