6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-8-(6-oxocyclohexen-1-yl)octa-2,7-diynal

C22H32O3Si — CID 10619312

IUPAC6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-8-(6-oxocyclohexen-1-yl)octa-2,7-diynal
SMILESCC(C)(C#CC=O)CC(C#CC1=CCCCC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H32O3Si/c1-21(2,3)26(6,7)25-19(17-22(4,5)15-10-16-23)14-13-18-11-8-9-12-20(18)24/h11,16,19H,8-9,12,17H2,1-7H3
InChIKeyAIVOMFGHAKMIPU-UHFFFAOYSA-N
MW372.58 g/mol
LogP4.68
Rot. Bonds4

About 6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-8-(6-oxocyclohexen-1-yl)octa-2,7-diynal

6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-8-(6-oxocyclohexen-1-yl)octa-2,7-diynal (PubChem CID 10619312) has the molecular formula C22H32O3Si and a molecular weight of 372.58 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-8-(6-oxocyclohexen-1-yl)octa-2,7-diynal.

Molecular Properties

Compound Name6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-8-(6-oxocyclohexen-1-yl)octa-2,7-diynal
PubChem CID10619312
Molecular FormulaC22H32O3Si
Molecular Weight372.58 g/mol
Exact Mass372.21
IUPAC Name6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-8-(6-oxocyclohexen-1-yl)octa-2,7-diynal
SMILESCC(C)(C#CC=O)CC(C#CC1=CCCCC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H32O3Si/c1-21(2,3)26(6,7)25-19(17-22(4,5)15-10-16-23)14-13-18-11-8-9-12-20(18)24/h11,16,19H,8-9,12,17H2,1-7H3
InChIKeyAIVOMFGHAKMIPU-UHFFFAOYSA-N
XLogP4.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 54.68
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-8-(6-oxocyclohexen-1-yl)octa-2,7-diynal?
The IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-8-(6-oxocyclohexen-1-yl)octa-2,7-diynal (CID 10619312) is 6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-8-(6-oxocyclohexen-1-yl)octa-2,7-diynal.
What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-8-(6-oxocyclohexen-1-yl)octa-2,7-diynal?
The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-8-(6-oxocyclohexen-1-yl)octa-2,7-diynal is CC(C)(C#CC=O)CC(C#CC1=CCCCC1=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-8-(6-oxocyclohexen-1-yl)octa-2,7-diynal?
The InChIKey is AIVOMFGHAKMIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3Si/c1-21(2,3)26(6,7)25-19(17-22(4,5)15-10-16-23)14-13-18-11-8-9-12-20(18)24/h11,16,19H,8-9,12,17H2,1-7H3.
What are the key properties of 6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-8-(6-oxocyclohexen-1-yl)octa-2,7-diynal?
6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-8-(6-oxocyclohexen-1-yl)octa-2,7-diynal has a molecular weight of 372.58 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-8-(6-oxocyclohexen-1-yl)octa-2,7-diynal is sourced from PubChem (CID 10619312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).