[(E,7Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]non-4-enyl] acetate

C24H45BO5Si — CID 102210534

IUPAC[(E,7Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]non-4-enyl] acetate
SMILESCC(=O)OCCC/C=C/C/C(=C/B1OC(C)(C)C(C)(C)O1)C(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H45BO5Si/c1-19(28-31(10,11)22(3,4)5)21(16-14-12-13-15-17-27-20(2)26)18-25-29-23(6,7)24(8,9)30-25/h12,14,18-19H,13,15-17H2,1-11H3/b14-12+,21-18-
InChIKeyNGFCPMCJXQRGOA-ROWIUULISA-N
MW452.52 g/mol
LogP6.24
Rot. Bonds10

About [(E,7Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]non-4-enyl] acetate

[(E,7Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]non-4-enyl] acetate (PubChem CID 102210534) has the molecular formula C24H45BO5Si and a molecular weight of 452.52 g/mol. Its IUPAC name is [(E,7Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]non-4-enyl] acetate.

Molecular Properties

Compound Name[(E,7Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]non-4-enyl] acetate
PubChem CID102210534
Molecular FormulaC24H45BO5Si
Molecular Weight452.52 g/mol
Exact Mass452.31
IUPAC Name[(E,7Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]non-4-enyl] acetate
SMILESCC(=O)OCCC/C=C/C/C(=C/B1OC(C)(C)C(C)(C)O1)C(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H45BO5Si/c1-19(28-31(10,11)22(3,4)5)21(16-14-12-13-15-17-27-20(2)26)18-25-29-23(6,7)24(8,9)30-25/h12,14,18-19H,13,15-17H2,1-11H3/b14-12+,21-18-
InChIKeyNGFCPMCJXQRGOA-ROWIUULISA-N
XLogP6.24
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 56.24
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,7Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]non-4-enyl] acetate?
The IUPAC name of [(E,7Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]non-4-enyl] acetate (CID 102210534) is [(E,7Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]non-4-enyl] acetate.
What is the SMILES notation for [(E,7Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]non-4-enyl] acetate?
The canonical SMILES for [(E,7Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]non-4-enyl] acetate is CC(=O)OCCC/C=C/C/C(=C/B1OC(C)(C)C(C)(C)O1)C(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,7Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]non-4-enyl] acetate?
The InChIKey is NGFCPMCJXQRGOA-ROWIUULISA-N. The full InChI is InChI=1S/C24H45BO5Si/c1-19(28-31(10,11)22(3,4)5)21(16-14-12-13-15-17-27-20(2)26)18-25-29-23(6,7)24(8,9)30-25/h12,14,18-19H,13,15-17H2,1-11H3/b14-12+,21-18-.
What are the key properties of [(E,7Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]non-4-enyl] acetate?
[(E,7Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]non-4-enyl] acetate has a molecular weight of 452.52 g/mol, XLogP of 6.24, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,7Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]non-4-enyl] acetate is sourced from PubChem (CID 102210534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).