(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-triethylsilyloxyhepta-2,6-dienal

C17H31IO2Si — CID 138977129

IUPAC(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-triethylsilyloxyhepta-2,6-dienal
SMILESCC[C@@H](/C=C(\C)C=O)[C@@H](O[Si](CC)(CC)CC)/C(C)=C/I
InChIInChI=1S/C17H31IO2Si/c1-7-16(11-14(5)13-19)17(15(6)12-18)20-21(8-2,9-3)10-4/h11-13,16-17H,7-10H2,1-6H3/b14-11+,15-12+/t16-,17-/m0/s1
InChIKeyOBZKCIGOLRBYML-DXCXDYGGSA-N
MW422.42 g/mol
LogP5.89
Rot. Bonds10

About (2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-triethylsilyloxyhepta-2,6-dienal

(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-triethylsilyloxyhepta-2,6-dienal (PubChem CID 138977129) has the molecular formula C17H31IO2Si and a molecular weight of 422.42 g/mol. Its IUPAC name is (2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-triethylsilyloxyhepta-2,6-dienal.

Molecular Properties

Compound Name(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-triethylsilyloxyhepta-2,6-dienal
PubChem CID138977129
Molecular FormulaC17H31IO2Si
Molecular Weight422.42 g/mol
Exact Mass422.11
IUPAC Name(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-triethylsilyloxyhepta-2,6-dienal
SMILESCC[C@@H](/C=C(\C)C=O)[C@@H](O[Si](CC)(CC)CC)/C(C)=C/I
InChIInChI=1S/C17H31IO2Si/c1-7-16(11-14(5)13-19)17(15(6)12-18)20-21(8-2,9-3)10-4/h11-13,16-17H,7-10H2,1-6H3/b14-11+,15-12+/t16-,17-/m0/s1
InChIKeyOBZKCIGOLRBYML-DXCXDYGGSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.42
LogP ≤ 55.89
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'}

Analyze (2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-triethylsilyloxyhepta-2,6-dienal with MolForge

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Related Compounds

(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,4,6,8-tetramethylnona-2,8-dienal
CID 11048633
(2E,4R,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylocta-2,6-dienal
CID 11572961
(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-2-enal
CID 14808077
(2E,4S,5S,7E,10E)-11-iodo-4,8,10-trimethyl-5-trimethylsilyloxyundeca-2,7,10-trienal
CID 49837205
(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-2-enal
CID 71499523
(2E,5R,6R,7S,8Z)-9-iodo-2,6-dimethyl-5,7-bis(triethylsilyloxy)nona-2,8-dienal
CID 164675283
(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-2-enal
CID 58139575
(E,4R,5S,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyloct-2-enal
CID 173556358
(E,4R,5S,7R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyloct-2-enal
CID 173556367
(E,4S,5R,7R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyloct-2-enal
CID 173556380
(E,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyloct-2-enal
CID 173556385
(2E,4R,5R,6E,8S)-2,4,6,8-tetramethyl-5-tri(propan-2-yl)silyloxydeca-2,6-dienal
CID 10595971

Frequently Asked Questions

What is the IUPAC name of (2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-triethylsilyloxyhepta-2,6-dienal?
The IUPAC name of (2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-triethylsilyloxyhepta-2,6-dienal (CID 138977129) is (2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-triethylsilyloxyhepta-2,6-dienal.
What is the SMILES notation for (2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-triethylsilyloxyhepta-2,6-dienal?
The canonical SMILES for (2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-triethylsilyloxyhepta-2,6-dienal is CC[C@@H](/C=C(\C)C=O)[C@@H](O[Si](CC)(CC)CC)/C(C)=C/I.
What is the InChIKey of (2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-triethylsilyloxyhepta-2,6-dienal?
The InChIKey is OBZKCIGOLRBYML-DXCXDYGGSA-N. The full InChI is InChI=1S/C17H31IO2Si/c1-7-16(11-14(5)13-19)17(15(6)12-18)20-21(8-2,9-3)10-4/h11-13,16-17H,7-10H2,1-6H3/b14-11+,15-12+/t16-,17-/m0/s1.
What are the key properties of (2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-triethylsilyloxyhepta-2,6-dienal?
(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-triethylsilyloxyhepta-2,6-dienal has a molecular weight of 422.42 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-triethylsilyloxyhepta-2,6-dienal is sourced from PubChem (CID 138977129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).