[(Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodec-5-enyl] acetate

C20H37BO4 — CID 101350029

IUPAC[(Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodec-5-enyl] acetate
SMILESCCCCCC/C(=C\CCCCOC(C)=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H37BO4/c1-7-8-9-11-14-18(15-12-10-13-16-23-17(2)22)21-24-19(3,4)20(5,6)25-21/h15H,7-14,16H2,1-6H3/b18-15+
InChIKeyDWAIGZCAZMUETF-OBGWFSINSA-N
MW352.32 g/mol
LogP5.25
Rot. Bonds11

About [(Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodec-5-enyl] acetate

[(Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodec-5-enyl] acetate (PubChem CID 101350029) has the molecular formula C20H37BO4 and a molecular weight of 352.32 g/mol. Its IUPAC name is [(Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodec-5-enyl] acetate.

Molecular Properties

Compound Name[(Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodec-5-enyl] acetate
PubChem CID101350029
Molecular FormulaC20H37BO4
Molecular Weight352.32 g/mol
Exact Mass352.28
IUPAC Name[(Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodec-5-enyl] acetate
SMILESCCCCCC/C(=C\CCCCOC(C)=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H37BO4/c1-7-8-9-11-14-18(15-12-10-13-16-23-17(2)22)21-24-19(3,4)20(5,6)25-21/h15H,7-14,16H2,1-6H3/b18-15+
InChIKeyDWAIGZCAZMUETF-OBGWFSINSA-N
XLogP5.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.32
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodec-5-enyl] acetate?
The IUPAC name of [(Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodec-5-enyl] acetate (CID 101350029) is [(Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodec-5-enyl] acetate.
What is the SMILES notation for [(Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodec-5-enyl] acetate?
The canonical SMILES for [(Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodec-5-enyl] acetate is CCCCCC/C(=C\CCCCOC(C)=O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [(Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodec-5-enyl] acetate?
The InChIKey is DWAIGZCAZMUETF-OBGWFSINSA-N. The full InChI is InChI=1S/C20H37BO4/c1-7-8-9-11-14-18(15-12-10-13-16-23-17(2)22)21-24-19(3,4)20(5,6)25-21/h15H,7-14,16H2,1-6H3/b18-15+.
What are the key properties of [(Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodec-5-enyl] acetate?
[(Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodec-5-enyl] acetate has a molecular weight of 352.32 g/mol, XLogP of 5.25, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodec-5-enyl] acetate is sourced from PubChem (CID 101350029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).