(3R,4E,6E)-7-bromo-3-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienal

C13H23BrO2Si — CID 11858633

IUPAC(3R,4E,6E)-7-bromo-3-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienal
SMILESCC(C)(C)[Si](C)(C)O[C@@H](/C=C/C=C/Br)CC=O
InChIInChI=1S/C13H23BrO2Si/c1-13(2,3)17(4,5)16-12(9-11-15)8-6-7-10-14/h6-8,10-12H,9H2,1-5H3/b8-6+,10-7+/t12-/m0/s1
InChIKeyREZZADJDTCZCGS-PYPSYJNGSA-N
MW319.31 g/mol
LogP4.43
Rot. Bonds6

About (3R,4E,6E)-7-bromo-3-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienal

(3R,4E,6E)-7-bromo-3-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienal (PubChem CID 11858633) has the molecular formula C13H23BrO2Si and a molecular weight of 319.31 g/mol. Its IUPAC name is (3R,4E,6E)-7-bromo-3-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienal.

Molecular Properties

Compound Name(3R,4E,6E)-7-bromo-3-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienal
PubChem CID11858633
Molecular FormulaC13H23BrO2Si
Molecular Weight319.31 g/mol
Exact Mass318.07
IUPAC Name(3R,4E,6E)-7-bromo-3-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienal
SMILESCC(C)(C)[Si](C)(C)O[C@@H](/C=C/C=C/Br)CC=O
InChIInChI=1S/C13H23BrO2Si/c1-13(2,3)17(4,5)16-12(9-11-15)8-6-7-10-14/h6-8,10-12H,9H2,1-5H3/b8-6+,10-7+/t12-/m0/s1
InChIKeyREZZADJDTCZCGS-PYPSYJNGSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4E,6E)-7-bromo-3-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienal?
The IUPAC name of (3R,4E,6E)-7-bromo-3-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienal (CID 11858633) is (3R,4E,6E)-7-bromo-3-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienal.
What is the SMILES notation for (3R,4E,6E)-7-bromo-3-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienal?
The canonical SMILES for (3R,4E,6E)-7-bromo-3-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienal is CC(C)(C)[Si](C)(C)O[C@@H](/C=C/C=C/Br)CC=O.
What is the InChIKey of (3R,4E,6E)-7-bromo-3-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienal?
The InChIKey is REZZADJDTCZCGS-PYPSYJNGSA-N. The full InChI is InChI=1S/C13H23BrO2Si/c1-13(2,3)17(4,5)16-12(9-11-15)8-6-7-10-14/h6-8,10-12H,9H2,1-5H3/b8-6+,10-7+/t12-/m0/s1.
What are the key properties of (3R,4E,6E)-7-bromo-3-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienal?
(3R,4E,6E)-7-bromo-3-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienal has a molecular weight of 319.31 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E,6E)-7-bromo-3-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienal is sourced from PubChem (CID 11858633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).