3,4-bis[[2,2-dimethylpropyl(dimethyl)silyl]oxy]benzaldehyde

C21H38O3Si2 — CID 141349992

IUPAC3,4-bis[[2,2-dimethylpropyl(dimethyl)silyl]oxy]benzaldehyde
SMILESCC(C)(C)C[Si](C)(C)Oc1ccc(C=O)cc1O[Si](C)(C)CC(C)(C)C
InChIInChI=1S/C21H38O3Si2/c1-20(2,3)15-25(7,8)23-18-12-11-17(14-22)13-19(18)24-26(9,10)16-21(4,5)6/h11-14H,15-16H2,1-10H3
InChIKeyMERWALDKULJDAC-UHFFFAOYSA-N
MW394.70 g/mol
LogP6.76
Rot. Bonds7

About 3,4-bis[[2,2-dimethylpropyl(dimethyl)silyl]oxy]benzaldehyde

3,4-bis[[2,2-dimethylpropyl(dimethyl)silyl]oxy]benzaldehyde (PubChem CID 141349992) has the molecular formula C21H38O3Si2 and a molecular weight of 394.70 g/mol. Its IUPAC name is 3,4-bis[[2,2-dimethylpropyl(dimethyl)silyl]oxy]benzaldehyde.

Molecular Properties

Compound Name3,4-bis[[2,2-dimethylpropyl(dimethyl)silyl]oxy]benzaldehyde
PubChem CID141349992
Molecular FormulaC21H38O3Si2
Molecular Weight394.70 g/mol
Exact Mass394.24
IUPAC Name3,4-bis[[2,2-dimethylpropyl(dimethyl)silyl]oxy]benzaldehyde
SMILESCC(C)(C)C[Si](C)(C)Oc1ccc(C=O)cc1O[Si](C)(C)CC(C)(C)C
InChIInChI=1S/C21H38O3Si2/c1-20(2,3)15-25(7,8)23-18-12-11-17(14-22)13-19(18)24-26(9,10)16-21(4,5)6/h11-14H,15-16H2,1-10H3
InChIKeyMERWALDKULJDAC-UHFFFAOYSA-N
XLogP6.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.70
LogP ≤ 56.76
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

3,4-bis[[tert-butyl(dimethyl)silyl]oxy]benzaldehyde;piperidine
CID 87197183
3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde
CID 129155644
4-bromo-3-[tert-butyl(dimethyl)silyl]oxybenzaldehyde
CID 167732213
3-[tert-butyl(dimethyl)silyl]oxy-4-methylbenzaldehyde
CID 87059060
3-bromo-4-[tert-butyl(dimethyl)silyl]oxybenzaldehyde
CID 59470533
3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobenzaldehyde
CID 86598025
4-[tert-butyl(diphenyl)silyl]oxy-3-methoxybenzaldehyde
CID 11395179
3,4-bis(methoxymethoxy)benzaldehyde
CID 11746314
3-tert-butyl-4-methoxybenzaldehyde
CID 3774604
4-(4-formyl-2-methoxyphenoxy)phosphanyloxy-3-methoxybenzaldehyde
CID 58610952
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylbenzaldehyde
CID 18352505

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[[2,2-dimethylpropyl(dimethyl)silyl]oxy]benzaldehyde?
The IUPAC name of 3,4-bis[[2,2-dimethylpropyl(dimethyl)silyl]oxy]benzaldehyde (CID 141349992) is 3,4-bis[[2,2-dimethylpropyl(dimethyl)silyl]oxy]benzaldehyde.
What is the SMILES notation for 3,4-bis[[2,2-dimethylpropyl(dimethyl)silyl]oxy]benzaldehyde?
The canonical SMILES for 3,4-bis[[2,2-dimethylpropyl(dimethyl)silyl]oxy]benzaldehyde is CC(C)(C)C[Si](C)(C)Oc1ccc(C=O)cc1O[Si](C)(C)CC(C)(C)C.
What is the InChIKey of 3,4-bis[[2,2-dimethylpropyl(dimethyl)silyl]oxy]benzaldehyde?
The InChIKey is MERWALDKULJDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3Si2/c1-20(2,3)15-25(7,8)23-18-12-11-17(14-22)13-19(18)24-26(9,10)16-21(4,5)6/h11-14H,15-16H2,1-10H3.
What are the key properties of 3,4-bis[[2,2-dimethylpropyl(dimethyl)silyl]oxy]benzaldehyde?
3,4-bis[[2,2-dimethylpropyl(dimethyl)silyl]oxy]benzaldehyde has a molecular weight of 394.70 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[[2,2-dimethylpropyl(dimethyl)silyl]oxy]benzaldehyde is sourced from PubChem (CID 141349992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).