ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate

C15H27BO4 — CID 102452475

IUPACethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate
SMILESCCOC(=O)/C=C/CC(CC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H27BO4/c1-7-12(10-9-11-13(17)18-8-2)16-19-14(3,4)15(5,6)20-16/h9,11-12H,7-8,10H2,1-6H3/b11-9+
InChIKeyXOZHHTCQZBYJHH-PKNBQFBNSA-N
MW282.19 g/mol
LogP3.37
Rot. Bonds6

About ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate

ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate (PubChem CID 102452475) has the molecular formula C15H27BO4 and a molecular weight of 282.19 g/mol. Its IUPAC name is ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate
PubChem CID102452475
Molecular FormulaC15H27BO4
Molecular Weight282.19 g/mol
Exact Mass282.20
IUPAC Nameethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate
SMILESCCOC(=O)/C=C/CC(CC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H27BO4/c1-7-12(10-9-11-13(17)18-8-2)16-19-14(3,4)15(5,6)20-16/h9,11-12H,7-8,10H2,1-6H3/b11-9+
InChIKeyXOZHHTCQZBYJHH-PKNBQFBNSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate?
The IUPAC name of ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate (CID 102452475) is ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate.
What is the SMILES notation for ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate?
The canonical SMILES for ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate is CCOC(=O)/C=C/CC(CC)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate?
The InChIKey is XOZHHTCQZBYJHH-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H27BO4/c1-7-12(10-9-11-13(17)18-8-2)16-19-14(3,4)15(5,6)20-16/h9,11-12H,7-8,10H2,1-6H3/b11-9+.
What are the key properties of ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate?
ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate has a molecular weight of 282.19 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate is sourced from PubChem (CID 102452475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).