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

C15H27BO4 — CID 134903949

IUPAC[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate
SMILESCC(=O)OCCCC/C=C(/C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H27BO4/c1-12(10-8-7-9-11-18-13(2)17)16-19-14(3,4)15(5,6)20-16/h10H,7-9,11H2,1-6H3/b12-10-
InChIKeyUIJWBPCIPCNWRR-BENRWUELSA-N
MW282.19 g/mol
LogP3.30
Rot. Bonds6

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

[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate (PubChem CID 134903949) has the molecular formula C15H27BO4 and a molecular weight of 282.19 g/mol. Its IUPAC name is [(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate.

Molecular Properties

Compound Name[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate
PubChem CID134903949
Molecular FormulaC15H27BO4
Molecular Weight282.19 g/mol
Exact Mass282.20
IUPAC Name[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate
SMILESCC(=O)OCCCC/C=C(/C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H27BO4/c1-12(10-8-7-9-11-18-13(2)17)16-19-14(3,4)15(5,6)20-16/h10H,7-9,11H2,1-6H3/b12-10-
InChIKeyUIJWBPCIPCNWRR-BENRWUELSA-N
XLogP3.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 53.30
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 [(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate?
The IUPAC name of [(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate (CID 134903949) is [(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate.
What is the SMILES notation for [(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate?
The canonical SMILES for [(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate is CC(=O)OCCCC/C=C(/C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate?
The InChIKey is UIJWBPCIPCNWRR-BENRWUELSA-N. The full InChI is InChI=1S/C15H27BO4/c1-12(10-8-7-9-11-18-13(2)17)16-19-14(3,4)15(5,6)20-16/h10H,7-9,11H2,1-6H3/b12-10-.
What are the key properties of [(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate?
[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate has a molecular weight of 282.19 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl] acetate is sourced from PubChem (CID 134903949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).