(E,6S,7R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6,9-bis(methoxymethoxy)-4-methylnon-4-enal

C22H44O6Si — CID 10094370

IUPAC(E,6S,7R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6,9-bis(methoxymethoxy)-4-methylnon-4-enal
SMILESCOCOCC[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](/C=C(\C)CCC=O)OCOC
InChIInChI=1S/C22H44O6Si/c1-19(10-9-13-23)16-21(27-18-25-6)20(11-14-26-17-24-5)12-15-28-29(7,8)22(2,3)4/h13,16,20-21H,9-12,14-15,17-18H2,1-8H3/b19-16+/t20-,21-/m1/s1
InChIKeyIBLBPXMEWVHRAV-WIHYEFMVSA-N
MW432.67 g/mol
LogP4.94
Rot. Bonds17

About (E,6S,7R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6,9-bis(methoxymethoxy)-4-methylnon-4-enal

(E,6S,7R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6,9-bis(methoxymethoxy)-4-methylnon-4-enal (PubChem CID 10094370) has the molecular formula C22H44O6Si and a molecular weight of 432.67 g/mol. Its IUPAC name is (E,6S,7R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6,9-bis(methoxymethoxy)-4-methylnon-4-enal.

Molecular Properties

Compound Name(E,6S,7R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6,9-bis(methoxymethoxy)-4-methylnon-4-enal
PubChem CID10094370
Molecular FormulaC22H44O6Si
Molecular Weight432.67 g/mol
Exact Mass432.29
IUPAC Name(E,6S,7R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6,9-bis(methoxymethoxy)-4-methylnon-4-enal
SMILESCOCOCC[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](/C=C(\C)CCC=O)OCOC
InChIInChI=1S/C22H44O6Si/c1-19(10-9-13-23)16-21(27-18-25-6)20(11-14-26-17-24-5)12-15-28-29(7,8)22(2,3)4/h13,16,20-21H,9-12,14-15,17-18H2,1-8H3/b19-16+/t20-,21-/m1/s1
InChIKeyIBLBPXMEWVHRAV-WIHYEFMVSA-N
XLogP4.94
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.67
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6E,10E,12S,13R)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one
CID 10007147
tert-butyl-[(3R,4S,5E,9E)-13-iodo-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-6,10-dimethyltrideca-5,9-dienoxy]-dimethylsilane
CID 10326431
(4E,8E,10S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-bis(methoxymethoxy)-4,8-dimethyltrideca-4,8-dienal
CID 10413661
(E,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-2,4,6-trimethyloct-6-enal
CID 11002866
(Z,2R,3R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-3,4-dimethylhex-4-enal
CID 25259704
(E,2R,3R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-3,4-dimethylhex-4-enal
CID 102283268
(6E,10E,12S,13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one
CID 135678176
(4E,8E,10S,11S)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-bis(methoxymethoxy)-4,8-dimethyltrideca-4,8-dienal
CID 135746593

Frequently Asked Questions

What is the IUPAC name of (E,6S,7R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6,9-bis(methoxymethoxy)-4-methylnon-4-enal?
The IUPAC name of (E,6S,7R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6,9-bis(methoxymethoxy)-4-methylnon-4-enal (CID 10094370) is (E,6S,7R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6,9-bis(methoxymethoxy)-4-methylnon-4-enal.
What is the SMILES notation for (E,6S,7R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6,9-bis(methoxymethoxy)-4-methylnon-4-enal?
The canonical SMILES for (E,6S,7R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6,9-bis(methoxymethoxy)-4-methylnon-4-enal is COCOCC[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](/C=C(\C)CCC=O)OCOC.
What is the InChIKey of (E,6S,7R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6,9-bis(methoxymethoxy)-4-methylnon-4-enal?
The InChIKey is IBLBPXMEWVHRAV-WIHYEFMVSA-N. The full InChI is InChI=1S/C22H44O6Si/c1-19(10-9-13-23)16-21(27-18-25-6)20(11-14-26-17-24-5)12-15-28-29(7,8)22(2,3)4/h13,16,20-21H,9-12,14-15,17-18H2,1-8H3/b19-16+/t20-,21-/m1/s1.
What are the key properties of (E,6S,7R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6,9-bis(methoxymethoxy)-4-methylnon-4-enal?
(E,6S,7R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6,9-bis(methoxymethoxy)-4-methylnon-4-enal has a molecular weight of 432.67 g/mol, XLogP of 4.94, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6,9-bis(methoxymethoxy)-4-methylnon-4-enal is sourced from PubChem (CID 10094370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).