[(Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-enyl] acetate

C23H45BO5Si — CID 101350030

IUPAC[(Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-enyl] acetate
SMILESCC(=O)OCCCC/C=C(\CCCO[Si](C)(C)C(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H45BO5Si/c1-19(25)26-17-13-11-12-15-20(24-28-22(5,6)23(7,8)29-24)16-14-18-27-30(9,10)21(2,3)4/h15H,11-14,16-18H2,1-10H3/b20-15+
InChIKeyWPKUKAHVQVYZSL-HMMYKYKNSA-N
MW440.51 g/mol
LogP6.08
Rot. Bonds11

About [(Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-enyl] acetate

[(Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-enyl] acetate (PubChem CID 101350030) has the molecular formula C23H45BO5Si and a molecular weight of 440.51 g/mol. Its IUPAC name is [(Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-enyl] acetate.

Molecular Properties

Compound Name[(Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-enyl] acetate
PubChem CID101350030
Molecular FormulaC23H45BO5Si
Molecular Weight440.51 g/mol
Exact Mass440.31
IUPAC Name[(Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-enyl] acetate
SMILESCC(=O)OCCCC/C=C(\CCCO[Si](C)(C)C(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H45BO5Si/c1-19(25)26-17-13-11-12-15-20(24-28-22(5,6)23(7,8)29-24)16-14-18-27-30(9,10)21(2,3)4/h15H,11-14,16-18H2,1-10H3/b20-15+
InChIKeyWPKUKAHVQVYZSL-HMMYKYKNSA-N
XLogP6.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-enyl] acetate?
The IUPAC name of [(Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-enyl] acetate (CID 101350030) is [(Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-enyl] acetate.
What is the SMILES notation for [(Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-enyl] acetate?
The canonical SMILES for [(Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-enyl] acetate is CC(=O)OCCCC/C=C(\CCCO[Si](C)(C)C(C)(C)C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [(Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-enyl] acetate?
The InChIKey is WPKUKAHVQVYZSL-HMMYKYKNSA-N. The full InChI is InChI=1S/C23H45BO5Si/c1-19(25)26-17-13-11-12-15-20(24-28-22(5,6)23(7,8)29-24)16-14-18-27-30(9,10)21(2,3)4/h15H,11-14,16-18H2,1-10H3/b20-15+.
What are the key properties of [(Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-enyl] acetate?
[(Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-enyl] acetate has a molecular weight of 440.51 g/mol, XLogP of 6.08, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)non-5-enyl] acetate is sourced from PubChem (CID 101350030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).