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

C16H27IO2Si — CID 11774126

IUPAC(2E,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methylnona-2,6,8-trienal
SMILESC/C(=C\C=O)C[C@H](/C=C/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H27IO2Si/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
InChIKeyXJAJTAVBHQCPDR-RHPYSVNSSA-N
MW406.38 g/mol
LogP5.42
Rot. Bonds7

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

(2E,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methylnona-2,6,8-trienal (PubChem CID 11774126) has the molecular formula C16H27IO2Si and a molecular weight of 406.38 g/mol. Its IUPAC name is (2E,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methylnona-2,6,8-trienal.

Molecular Properties

Compound Name(2E,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methylnona-2,6,8-trienal
PubChem CID11774126
Molecular FormulaC16H27IO2Si
Molecular Weight406.38 g/mol
Exact Mass406.08
IUPAC Name(2E,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methylnona-2,6,8-trienal
SMILESC/C(=C\C=O)C[C@H](/C=C/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H27IO2Si/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
InChIKeyXJAJTAVBHQCPDR-RHPYSVNSSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 55.42
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[tert-butyl(dimethyl)silyl]oxyoct-2-enal
CID 71343055
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutanoate
CID 15202310
tert-butyl-[(1Z,3S)-1-iodo-6-methylhepta-1,6-dien-3-yl]oxy-dimethylsilane
CID 134898148
ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate
CID 10401049
tert-butyl-[(E)-1-iodo-7,7-dimethyloct-1-en-3-yl]oxy-dimethylsilane
CID 22768571
tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutanoate
CID 10565326
2-trimethylsilylethyl (3S)-7-acetylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate
CID 123987237
11-[tert-butyl(dimethyl)silyl]oxytrideca-7,9-dien-6-one
CID 173373978
4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione
CID 123783100
(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enal
CID 101448696
(E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid
CID 11188272
(Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-2-enal
CID 42611333

Frequently Asked Questions

What is the IUPAC name of (2E,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methylnona-2,6,8-trienal?
The IUPAC name of (2E,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methylnona-2,6,8-trienal (CID 11774126) is (2E,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methylnona-2,6,8-trienal.
What is the SMILES notation for (2E,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methylnona-2,6,8-trienal?
The canonical SMILES for (2E,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methylnona-2,6,8-trienal is C/C(=C\C=O)C[C@H](/C=C/C=C/I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methylnona-2,6,8-trienal?
The InChIKey is XJAJTAVBHQCPDR-RHPYSVNSSA-N. The full InChI is InChI=1S/C16H27IO2Si/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)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methylnona-2,6,8-trienal?
(2E,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methylnona-2,6,8-trienal has a molecular weight of 406.38 g/mol, XLogP of 5.42, 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)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methylnona-2,6,8-trienal is sourced from PubChem (CID 11774126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).