3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal

C21H36O4Si — CID 58762106

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
SMILESCOc1ccc(COCC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C=O)cc1
InChIInChI=1S/C21H36O4Si/c1-16(13-22)20(25-26(7,8)21(3,4)5)17(2)14-24-15-18-9-11-19(23-6)12-10-18/h9-13,16-17,20H,14-15H2,1-8H3
InChIKeyRPRVQQNBLDZTMO-UHFFFAOYSA-N
MW380.60 g/mol
LogP5.07
Rot. Bonds10

About 3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal

3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal (PubChem CID 58762106) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
PubChem CID58762106
Molecular FormulaC21H36O4Si
Molecular Weight380.60 g/mol
Exact Mass380.24
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
SMILESCOc1ccc(COCC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C=O)cc1
InChIInChI=1S/C21H36O4Si/c1-16(13-22)20(25-26(7,8)21(3,4)5)17(2)14-24-15-18-9-11-19(23-6)12-10-18/h9-13,16-17,20H,14-15H2,1-8H3
InChIKeyRPRVQQNBLDZTMO-UHFFFAOYSA-N
XLogP5.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.60
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 177467980
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
tert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane
CID 16732701
tert-butyl-[(2R,3S,4S)-1-iodo-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentan-3-yl]oxy-dimethylsilane
CID 11329357
(2S,3R,4S)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3-triethylsilyloxypentanal
CID 11176467
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal
CID 134972578
(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal
CID 59015200
(4S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-7,9-dimethyl-10-phenylmethoxydecan-2-one
CID 11318925
(2R,3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 10491992
(2R,3R,4R,5R,7R,8S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethyl-1-phenylmethoxyundecane-5,7-diol
CID 10865040
(2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethyldec-9-en-5-one;(2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethylnonan-5-one;(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanal;methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate;(5S)-4,4,5-trimethyloct-7-en-3-one
CID 158880424
(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal
CID 11750897

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal (CID 58762106) is 3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal is COc1ccc(COCC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C=O)cc1.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal?
The InChIKey is RPRVQQNBLDZTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4Si/c1-16(13-22)20(25-26(7,8)21(3,4)5)17(2)14-24-15-18-9-11-19(23-6)12-10-18/h9-13,16-17,20H,14-15H2,1-8H3.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal?
3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal has a molecular weight of 380.60 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal is sourced from PubChem (CID 58762106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).