6-[2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid

C21H40O6Si2 — CID 58113140

IUPAC6-[2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCC[Si](C)(C)O[Si](C)(C)CCCOCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C21H40O6Si2/c1-6-7-16-28(2,3)27-29(4,5)17-10-13-25-14-15-26-21(24)19-12-9-8-11-18(19)20(22)23/h8-9,18-19H,6-7,10-17H2,1-5H3,(H,22,23)
InChIKeyLAUDCXWEGYSGAR-UHFFFAOYSA-N
MW444.72 g/mol
LogP4.83
Rot. Bonds14

About 6-[2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid

6-[2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 58113140) has the molecular formula C21H40O6Si2 and a molecular weight of 444.72 g/mol. Its IUPAC name is 6-[2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID58113140
Molecular FormulaC21H40O6Si2
Molecular Weight444.72 g/mol
Exact Mass444.24
IUPAC Name6-[2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCC[Si](C)(C)O[Si](C)(C)CCCOCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C21H40O6Si2/c1-6-7-16-28(2,3)27-29(4,5)17-10-13-25-14-15-26-21(24)19-12-9-8-11-18(19)20(22)23/h8-9,18-19H,6-7,10-17H2,1-5H3,(H,22,23)
InChIKeyLAUDCXWEGYSGAR-UHFFFAOYSA-N
XLogP4.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.72
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1s,2s)-4-Cyclohexen-1,2-dicarboxylic acid bis-(2-trimethylsilyl)-ethylester
CID 129732884
3-Trimethylsilylcyclohex-4-ene-1,2-dicarboxylic acid
CID 12726614
4-Triethoxysilylcyclohex-4-ene-1,2-dicarboxylic acid
CID 20039113
4-Tripropoxysilylcyclohex-4-ene-1,2-dicarboxylic acid
CID 20039119
4-Tributoxysilylcyclohex-4-ene-1,2-dicarboxylic acid
CID 20039125
6-[2-(2,2-Dimethylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
CID 20761309
6-[2-(2-Methylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
CID 20761313
5-[[[5-(3,7-Dimethyloct-6-enoxy)-5-oxopentyl]-dimethylsilyl]oxy-dimethylsilyl]pentanoic acid
CID 21185316
6-[3-[[[Butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxypropoxycarbonyl]cyclohex-3-ene-1-carboxylate
CID 58113131
6-[3-[[[Butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxypropoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
CID 58113132
(E)-2-[2-[2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethoxy]-2-oxoethyl]dec-3-enoic acid
CID 58113135
2-[2-[2-[3-[[Butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethoxy]-2-oxoethyl]pent-4-enoic acid
CID 58113141

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid (CID 58113140) is 6-[2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid is CCCC[Si](C)(C)O[Si](C)(C)CCCOCCOC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LAUDCXWEGYSGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O6Si2/c1-6-7-16-28(2,3)27-29(4,5)17-10-13-25-14-15-26-21(24)19-12-9-8-11-18(19)20(22)23/h8-9,18-19H,6-7,10-17H2,1-5H3,(H,22,23).
What are the key properties of 6-[2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
6-[2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 444.72 g/mol, XLogP of 4.83, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 58113140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).