3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-2-methylpropanal

C18H30O3Si — CID 158140756

IUPAC3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-2-methylpropanal
SMILESCOc1c(C)cc(CC(C)C=O)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O3Si/c1-13(12-19)9-15-10-14(2)17(20-6)16(11-15)21-22(7,8)18(3,4)5/h10-13H,9H2,1-8H3
InChIKeyBLKKXULNXOVKQF-UHFFFAOYSA-N
MW322.52 g/mol
LogP4.77
Rot. Bonds6

About 3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-2-methylpropanal

3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-2-methylpropanal (PubChem CID 158140756) has the molecular formula C18H30O3Si and a molecular weight of 322.52 g/mol. Its IUPAC name is 3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-2-methylpropanal.

Molecular Properties

Compound Name3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-2-methylpropanal
PubChem CID158140756
Molecular FormulaC18H30O3Si
Molecular Weight322.52 g/mol
Exact Mass322.20
IUPAC Name3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-2-methylpropanal
SMILESCOc1c(C)cc(CC(C)C=O)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O3Si/c1-13(12-19)9-15-10-14(2)17(20-6)16(11-15)21-22(7,8)18(3,4)5/h10-13H,9H2,1-8H3
InChIKeyBLKKXULNXOVKQF-UHFFFAOYSA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]propanal
CID 15430016
tert-butyl-[4-(dimethoxyphosphorylmethyl)-2-methoxy-6-methylphenoxy]-dimethylsilane
CID 91342581
[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methylphenyl]methylphosphonic acid
CID 20634491
3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]propanal
CID 167727510
tert-butyl N-[(2S)-1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-3-hydroxypropan-2-yl]carbamate
CID 102196365
(2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71624032
3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2-methylbenzaldehyde
CID 174074491
3-[tert-butyl(dimethyl)silyl]oxy-4-methylbenzaldehyde
CID 87059060
2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2,6-dimethylphenyl]acetaldehyde
CID 10590949
3-(3,4-dimethylphenyl)-2-methylpropanal
CID 64665590
2-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylphenyl]ethanamine
CID 22018512
3-(4-bromo-3-methylphenyl)-2-methylpropanal
CID 91884262

Frequently Asked Questions

What is the IUPAC name of 3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-2-methylpropanal?
The IUPAC name of 3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-2-methylpropanal (CID 158140756) is 3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-2-methylpropanal.
What is the SMILES notation for 3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-2-methylpropanal?
The canonical SMILES for 3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-2-methylpropanal is COc1c(C)cc(CC(C)C=O)cc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-2-methylpropanal?
The InChIKey is BLKKXULNXOVKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3Si/c1-13(12-19)9-15-10-14(2)17(20-6)16(11-15)21-22(7,8)18(3,4)5/h10-13H,9H2,1-8H3.
What are the key properties of 3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-2-methylpropanal?
3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-2-methylpropanal has a molecular weight of 322.52 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methylphenyl]-2-methylpropanal is sourced from PubChem (CID 158140756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).