[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-5-enyl] acetate

C22H43BO5Si — CID 11384778

IUPAC[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-5-enyl] acetate
SMILESCC(=O)OCCCC/C=C(\CCO[Si](C)(C)C(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H43BO5Si/c1-18(24)25-16-13-11-12-14-19(15-17-26-29(9,10)20(2,3)4)23-27-21(5,6)22(7,8)28-23/h14H,11-13,15-17H2,1-10H3/b19-14+
InChIKeySAGJWAYBQIELBL-XMHGGMMESA-N
MW426.48 g/mol
LogP5.69
Rot. Bonds10

About [(Z)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-5-enyl] acetate

[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-5-enyl] acetate (PubChem CID 11384778) has the molecular formula C22H43BO5Si and a molecular weight of 426.48 g/mol. Its IUPAC name is [(Z)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-5-enyl] acetate.

Molecular Properties

Compound Name[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-5-enyl] acetate
PubChem CID11384778
Molecular FormulaC22H43BO5Si
Molecular Weight426.48 g/mol
Exact Mass426.30
IUPAC Name[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-5-enyl] acetate
SMILESCC(=O)OCCCC/C=C(\CCO[Si](C)(C)C(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H43BO5Si/c1-18(24)25-16-13-11-12-14-19(15-17-26-29(9,10)20(2,3)4)23-27-21(5,6)22(7,8)28-23/h14H,11-13,15-17H2,1-10H3/b19-14+
InChIKeySAGJWAYBQIELBL-XMHGGMMESA-N
XLogP5.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.69
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)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-5-enyl] acetate?
The IUPAC name of [(Z)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-5-enyl] acetate (CID 11384778) is [(Z)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-5-enyl] acetate.
What is the SMILES notation for [(Z)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-5-enyl] acetate?
The canonical SMILES for [(Z)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-5-enyl] acetate is CC(=O)OCCCC/C=C(\CCO[Si](C)(C)C(C)(C)C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [(Z)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-5-enyl] acetate?
The InChIKey is SAGJWAYBQIELBL-XMHGGMMESA-N. The full InChI is InChI=1S/C22H43BO5Si/c1-18(24)25-16-13-11-12-14-19(15-17-26-29(9,10)20(2,3)4)23-27-21(5,6)22(7,8)28-23/h14H,11-13,15-17H2,1-10H3/b19-14+.
What are the key properties of [(Z)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-5-enyl] acetate?
[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-5-enyl] acetate has a molecular weight of 426.48 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-5-enyl] acetate is sourced from PubChem (CID 11384778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).