[(4S)-2-(bromomethyl)hepta-1,6-dien-4-yl]oxy-tert-butyl-dimethylsilane

C14H27BrOSi — CID 46934034

IUPAC[(4S)-2-(bromomethyl)hepta-1,6-dien-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CC[C@@H](CC(=C)CBr)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H27BrOSi/c1-8-9-13(10-12(2)11-15)16-17(6,7)14(3,4)5/h8,13H,1-2,9-11H2,3-7H3/t13-/m0/s1
InChIKeySOVLBDOZQWLREH-ZDUSSCGKSA-N
MW319.36 g/mol
LogP5.29
Rot. Bonds7

About [(4S)-2-(bromomethyl)hepta-1,6-dien-4-yl]oxy-tert-butyl-dimethylsilane

[(4S)-2-(bromomethyl)hepta-1,6-dien-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 46934034) has the molecular formula C14H27BrOSi and a molecular weight of 319.36 g/mol. Its IUPAC name is [(4S)-2-(bromomethyl)hepta-1,6-dien-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4S)-2-(bromomethyl)hepta-1,6-dien-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID46934034
Molecular FormulaC14H27BrOSi
Molecular Weight319.36 g/mol
Exact Mass318.10
IUPAC Name[(4S)-2-(bromomethyl)hepta-1,6-dien-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CC[C@@H](CC(=C)CBr)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H27BrOSi/c1-8-9-13(10-12(2)11-15)16-17(6,7)14(3,4)5/h8,13H,1-2,9-11H2,3-7H3/t13-/m0/s1
InChIKeySOVLBDOZQWLREH-ZDUSSCGKSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.36
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-2-(bromomethyl)hepta-1,6-dien-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(4S)-2-(bromomethyl)hepta-1,6-dien-4-yl]oxy-tert-butyl-dimethylsilane (CID 46934034) is [(4S)-2-(bromomethyl)hepta-1,6-dien-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4S)-2-(bromomethyl)hepta-1,6-dien-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(4S)-2-(bromomethyl)hepta-1,6-dien-4-yl]oxy-tert-butyl-dimethylsilane is C=CC[C@@H](CC(=C)CBr)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4S)-2-(bromomethyl)hepta-1,6-dien-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is SOVLBDOZQWLREH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H27BrOSi/c1-8-9-13(10-12(2)11-15)16-17(6,7)14(3,4)5/h8,13H,1-2,9-11H2,3-7H3/t13-/m0/s1.
What are the key properties of [(4S)-2-(bromomethyl)hepta-1,6-dien-4-yl]oxy-tert-butyl-dimethylsilane?
[(4S)-2-(bromomethyl)hepta-1,6-dien-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 319.36 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-(bromomethyl)hepta-1,6-dien-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 46934034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).