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

C21H42O7Si3 — CID 58113132

IUPAC6-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxypropoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)OCCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C21H42O7Si3/c1-8-9-17-29(2,3)27-31(6,7)28-30(4,5)26-16-12-15-25-21(24)19-14-11-10-13-18(19)20(22)23/h10-11,18-19H,8-9,12-17H2,1-7H3,(H,22,23)
InChIKeyROLJSBHHOWDJBQ-UHFFFAOYSA-N
MW490.82 g/mol
LogP5.05
Rot. Bonds14

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

6-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxypropoxycarbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 58113132) has the molecular formula C21H42O7Si3 and a molecular weight of 490.82 g/mol. Its IUPAC name is 6-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxypropoxycarbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxypropoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID58113132
Molecular FormulaC21H42O7Si3
Molecular Weight490.82 g/mol
Exact Mass490.22
IUPAC Name6-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxypropoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)OCCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C21H42O7Si3/c1-8-9-17-29(2,3)27-31(6,7)28-30(4,5)26-16-12-15-25-21(24)19-14-11-10-13-18(19)20(22)23/h10-11,18-19H,8-9,12-17H2,1-7H3,(H,22,23)
InChIKeyROLJSBHHOWDJBQ-UHFFFAOYSA-N
XLogP5.05
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.82
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 6-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxypropoxycarbonyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

1-(3-(3-Carboxy-1-oxopropoxy)-2,2-dimethylpropyl) 4-cyclohexene-1,2-dicarboxylate
CID 165342306
Propyl hydrogen (1s,2s)-cyclohex-4-ene-1,2-di-carboxylate
CID 25198172
Butyl hydrogen (1s,2s)-cyclohex-4-ene-1,2-di-carboxylate
CID 25198174
Isobutyl hydrogen (1s,2s)-cyclohex-4-ene-1,2-di-carboxylate
CID 25198175
(1s,2s)-4-Cyclohexen-1,2-dicarboxylic acid bis-(2-trimethylsilyl)-ethylester
CID 129732884
dimethyl (1S,2S)-4-triethylsilylcyclohex-4-ene-1,2-dicarboxylate
CID 134980047
dimethyl (1S,2R,3R)-3-trimethylsilylcyclohex-4-ene-1,2-dicarboxylate
CID 135038578
dimethyl (1R,2S,3S)-3-trimethylsilylcyclohex-4-ene-1,2-dicarboxylate
CID 135073840
(1R,6S)-6-butoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 135080701
(1R,6S)-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 135081210
6-Propoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 250471
3-Trimethylsilylcyclohex-4-ene-1,2-dicarboxylic acid
CID 12726614

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxypropoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxypropoxycarbonyl]cyclohex-3-ene-1-carboxylic acid (CID 58113132) is 6-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxypropoxycarbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxypropoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxypropoxycarbonyl]cyclohex-3-ene-1-carboxylic acid is CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)OCCCOC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxypropoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ROLJSBHHOWDJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O7Si3/c1-8-9-17-29(2,3)27-31(6,7)28-30(4,5)26-16-12-15-25-21(24)19-14-11-10-13-18(19)20(22)23/h10-11,18-19H,8-9,12-17H2,1-7H3,(H,22,23).
What are the key properties of 6-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxypropoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
6-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxypropoxycarbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 490.82 g/mol, XLogP of 5.05, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxypropoxycarbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 58113132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).