(2E,5R,6E,8E)-9-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-2,6,8-trienal

C16H27BrO2Si — CID 11559526

IUPAC(2E,5R,6E,8E)-9-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-2,6,8-trienal
SMILESC/C(=C\C=O)C[C@H](/C=C/C=C/Br)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H27BrO2Si/c1-14(10-12-18)13-15(9-7-8-11-17)19-20(5,6)16(2,3)4/h7-12,15H,13H2,1-6H3/b9-7+,11-8+,14-10+/t15-/m0/s1
InChIKeyLYYIZUIAFSUNEB-RHPYSVNSSA-N
MW359.38 g/mol
LogP5.38
Rot. Bonds7

About (2E,5R,6E,8E)-9-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-2,6,8-trienal

(2E,5R,6E,8E)-9-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-2,6,8-trienal (PubChem CID 11559526) has the molecular formula C16H27BrO2Si and a molecular weight of 359.38 g/mol. Its IUPAC name is (2E,5R,6E,8E)-9-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-2,6,8-trienal.

Molecular Properties

Compound Name(2E,5R,6E,8E)-9-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-2,6,8-trienal
PubChem CID11559526
Molecular FormulaC16H27BrO2Si
Molecular Weight359.38 g/mol
Exact Mass358.10
IUPAC Name(2E,5R,6E,8E)-9-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-2,6,8-trienal
SMILESC/C(=C\C=O)C[C@H](/C=C/C=C/Br)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H27BrO2Si/c1-14(10-12-18)13-15(9-7-8-11-17)19-20(5,6)16(2,3)4/h7-12,15H,13H2,1-6H3/b9-7+,11-8+,14-10+/t15-/m0/s1
InChIKeyLYYIZUIAFSUNEB-RHPYSVNSSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.38
LogP ≤ 55.38
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5R,6E,8E)-9-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-2,6,8-trienal?
The IUPAC name of (2E,5R,6E,8E)-9-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-2,6,8-trienal (CID 11559526) is (2E,5R,6E,8E)-9-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-2,6,8-trienal.
What is the SMILES notation for (2E,5R,6E,8E)-9-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-2,6,8-trienal?
The canonical SMILES for (2E,5R,6E,8E)-9-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-2,6,8-trienal is C/C(=C\C=O)C[C@H](/C=C/C=C/Br)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,5R,6E,8E)-9-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-2,6,8-trienal?
The InChIKey is LYYIZUIAFSUNEB-RHPYSVNSSA-N. The full InChI is InChI=1S/C16H27BrO2Si/c1-14(10-12-18)13-15(9-7-8-11-17)19-20(5,6)16(2,3)4/h7-12,15H,13H2,1-6H3/b9-7+,11-8+,14-10+/t15-/m0/s1.
What are the key properties of (2E,5R,6E,8E)-9-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-2,6,8-trienal?
(2E,5R,6E,8E)-9-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-2,6,8-trienal has a molecular weight of 359.38 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R,6E,8E)-9-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-2,6,8-trienal is sourced from PubChem (CID 11559526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).