[(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] 2,2-dimethylpropanoate

C18H33BO4 — CID 71770973

IUPAC[(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCC/C=C/CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H33BO4/c1-16(2,3)15(20)21-14-12-10-8-9-11-13-19-22-17(4,5)18(6,7)23-19/h9,11H,8,10,12-14H2,1-7H3/b11-9+
InChIKeyJCXOKOZTJVMYOU-PKNBQFBNSA-N
MW324.27 g/mol
LogP4.39
Rot. Bonds7

About [(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] 2,2-dimethylpropanoate

[(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] 2,2-dimethylpropanoate (PubChem CID 71770973) has the molecular formula C18H33BO4 and a molecular weight of 324.27 g/mol. Its IUPAC name is [(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] 2,2-dimethylpropanoate
PubChem CID71770973
Molecular FormulaC18H33BO4
Molecular Weight324.27 g/mol
Exact Mass324.25
IUPAC Name[(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCC/C=C/CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H33BO4/c1-16(2,3)15(20)21-14-12-10-8-9-11-13-19-22-17(4,5)18(6,7)23-19/h9,11H,8,10,12-14H2,1-7H3/b11-9+
InChIKeyJCXOKOZTJVMYOU-PKNBQFBNSA-N
XLogP4.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 54.39
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] 2,2-dimethylpropanoate (CID 71770973) is [(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCCC/C=C/CB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] 2,2-dimethylpropanoate?
The InChIKey is JCXOKOZTJVMYOU-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H33BO4/c1-16(2,3)15(20)21-14-12-10-8-9-11-13-19-22-17(4,5)18(6,7)23-19/h9,11H,8,10,12-14H2,1-7H3/b11-9+.
What are the key properties of [(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] 2,2-dimethylpropanoate?
[(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] 2,2-dimethylpropanoate has a molecular weight of 324.27 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 71770973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).