4-[tert-butyl(dimethyl)silyl]carbonyl-1-(methoxymethoxy)-8-methylnaphthalene-2-carbaldehyde

C21H28O4Si — CID 174411772

IUPAC4-[tert-butyl(dimethyl)silyl]carbonyl-1-(methoxymethoxy)-8-methylnaphthalene-2-carbaldehyde
SMILESCOCOc1c(C=O)cc(C(=O)[Si](C)(C)C(C)(C)C)c2cccc(C)c12
InChIInChI=1S/C21H28O4Si/c1-14-9-8-10-16-17(20(23)26(6,7)21(2,3)4)11-15(12-22)19(18(14)16)25-13-24-5/h8-12H,13H2,1-7H3
InChIKeyDJCLOJBRNWUPPN-UHFFFAOYSA-N
MW372.54 g/mol
LogP5.17
Rot. Bonds6

About 4-[tert-butyl(dimethyl)silyl]carbonyl-1-(methoxymethoxy)-8-methylnaphthalene-2-carbaldehyde

4-[tert-butyl(dimethyl)silyl]carbonyl-1-(methoxymethoxy)-8-methylnaphthalene-2-carbaldehyde (PubChem CID 174411772) has the molecular formula C21H28O4Si and a molecular weight of 372.54 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]carbonyl-1-(methoxymethoxy)-8-methylnaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]carbonyl-1-(methoxymethoxy)-8-methylnaphthalene-2-carbaldehyde
PubChem CID174411772
Molecular FormulaC21H28O4Si
Molecular Weight372.54 g/mol
Exact Mass372.18
IUPAC Name4-[tert-butyl(dimethyl)silyl]carbonyl-1-(methoxymethoxy)-8-methylnaphthalene-2-carbaldehyde
SMILESCOCOc1c(C=O)cc(C(=O)[Si](C)(C)C(C)(C)C)c2cccc(C)c12
InChIInChI=1S/C21H28O4Si/c1-14-9-8-10-16-17(20(23)26(6,7)21(2,3)4)11-15(12-22)19(18(14)16)25-13-24-5/h8-12H,13H2,1-7H3
InChIKeyDJCLOJBRNWUPPN-UHFFFAOYSA-N
XLogP5.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.54
LogP ≤ 55.17
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]carbonyl-1-(methoxymethoxy)-8-methylnaphthalene-2-carbaldehyde?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]carbonyl-1-(methoxymethoxy)-8-methylnaphthalene-2-carbaldehyde (CID 174411772) is 4-[tert-butyl(dimethyl)silyl]carbonyl-1-(methoxymethoxy)-8-methylnaphthalene-2-carbaldehyde.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]carbonyl-1-(methoxymethoxy)-8-methylnaphthalene-2-carbaldehyde?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]carbonyl-1-(methoxymethoxy)-8-methylnaphthalene-2-carbaldehyde is COCOc1c(C=O)cc(C(=O)[Si](C)(C)C(C)(C)C)c2cccc(C)c12.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]carbonyl-1-(methoxymethoxy)-8-methylnaphthalene-2-carbaldehyde?
The InChIKey is DJCLOJBRNWUPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4Si/c1-14-9-8-10-16-17(20(23)26(6,7)21(2,3)4)11-15(12-22)19(18(14)16)25-13-24-5/h8-12H,13H2,1-7H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]carbonyl-1-(methoxymethoxy)-8-methylnaphthalene-2-carbaldehyde?
4-[tert-butyl(dimethyl)silyl]carbonyl-1-(methoxymethoxy)-8-methylnaphthalene-2-carbaldehyde has a molecular weight of 372.54 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]carbonyl-1-(methoxymethoxy)-8-methylnaphthalene-2-carbaldehyde is sourced from PubChem (CID 174411772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).