7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-9-(6-oxocyclohexen-1-yl)nona-2,8-diynal

C23H34O3Si — CID 10500389

IUPAC7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-9-(6-oxocyclohexen-1-yl)nona-2,8-diynal
SMILESCC(C)(C#CC=O)CCC(C#CC1=CCCCC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H34O3Si/c1-22(2,3)27(6,7)26-20(15-17-23(4,5)16-10-18-24)14-13-19-11-8-9-12-21(19)25/h11,18,20H,8-9,12,15,17H2,1-7H3
InChIKeyPFOAEINDYRKRHL-UHFFFAOYSA-N
MW386.61 g/mol
LogP5.07
Rot. Bonds5

About 7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-9-(6-oxocyclohexen-1-yl)nona-2,8-diynal

7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-9-(6-oxocyclohexen-1-yl)nona-2,8-diynal (PubChem CID 10500389) has the molecular formula C23H34O3Si and a molecular weight of 386.61 g/mol. Its IUPAC name is 7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-9-(6-oxocyclohexen-1-yl)nona-2,8-diynal.

Molecular Properties

Compound Name7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-9-(6-oxocyclohexen-1-yl)nona-2,8-diynal
PubChem CID10500389
Molecular FormulaC23H34O3Si
Molecular Weight386.61 g/mol
Exact Mass386.23
IUPAC Name7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-9-(6-oxocyclohexen-1-yl)nona-2,8-diynal
SMILESCC(C)(C#CC=O)CCC(C#CC1=CCCCC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H34O3Si/c1-22(2,3)27(6,7)26-20(15-17-23(4,5)16-10-18-24)14-13-19-11-8-9-12-21(19)25/h11,18,20H,8-9,12,15,17H2,1-7H3
InChIKeyPFOAEINDYRKRHL-UHFFFAOYSA-N
XLogP5.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.61
LogP ≤ 55.07
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 7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-9-(6-oxocyclohexen-1-yl)nona-2,8-diynal?
The IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-9-(6-oxocyclohexen-1-yl)nona-2,8-diynal (CID 10500389) is 7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-9-(6-oxocyclohexen-1-yl)nona-2,8-diynal.
What is the SMILES notation for 7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-9-(6-oxocyclohexen-1-yl)nona-2,8-diynal?
The canonical SMILES for 7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-9-(6-oxocyclohexen-1-yl)nona-2,8-diynal is CC(C)(C#CC=O)CCC(C#CC1=CCCCC1=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-9-(6-oxocyclohexen-1-yl)nona-2,8-diynal?
The InChIKey is PFOAEINDYRKRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O3Si/c1-22(2,3)27(6,7)26-20(15-17-23(4,5)16-10-18-24)14-13-19-11-8-9-12-21(19)25/h11,18,20H,8-9,12,15,17H2,1-7H3.
What are the key properties of 7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-9-(6-oxocyclohexen-1-yl)nona-2,8-diynal?
7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-9-(6-oxocyclohexen-1-yl)nona-2,8-diynal has a molecular weight of 386.61 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-9-(6-oxocyclohexen-1-yl)nona-2,8-diynal is sourced from PubChem (CID 10500389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).