2-[(E)-2-butoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H23BO3 — CID 90226053

IUPAC2-[(E)-2-butoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCO/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H23BO3/c1-6-7-9-14-10-8-13-15-11(2,3)12(4,5)16-13/h8,10H,6-7,9H2,1-5H3/b10-8+
InChIKeyUYKLRGIGEGXUDB-CSKARUKUSA-N
MW226.12 g/mol
LogP2.95
Rot. Bonds5

About 2-[(E)-2-butoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(E)-2-butoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 90226053) has the molecular formula C12H23BO3 and a molecular weight of 226.12 g/mol. Its IUPAC name is 2-[(E)-2-butoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(E)-2-butoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID90226053
Molecular FormulaC12H23BO3
Molecular Weight226.12 g/mol
Exact Mass226.17
IUPAC Name2-[(E)-2-butoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCO/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H23BO3/c1-6-7-9-14-10-8-13-15-11(2,3)12(4,5)16-13/h8,10H,6-7,9H2,1-5H3/b10-8+
InChIKeyUYKLRGIGEGXUDB-CSKARUKUSA-N
XLogP2.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 2-[(E)-2-butoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(E)-2-butoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 90226053) is 2-[(E)-2-butoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(E)-2-butoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(E)-2-butoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCO/C=C/B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(E)-2-butoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is UYKLRGIGEGXUDB-CSKARUKUSA-N. The full InChI is InChI=1S/C12H23BO3/c1-6-7-9-14-10-8-13-15-11(2,3)12(4,5)16-13/h8,10H,6-7,9H2,1-5H3/b10-8+.
What are the key properties of 2-[(E)-2-butoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(E)-2-butoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 226.12 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-butoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 90226053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).