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

C10H17BO2 — CID 15688090

IUPAC2-[(1E)-buta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C10H17BO2/c1-6-7-8-11-12-9(2,3)10(4,5)13-11/h6-8H,1H2,2-5H3/b8-7+
InChIKeyHUUYPRUYJXORBI-BQYQJAHWSA-N
MW180.06 g/mol
LogP2.36
Rot. Bonds2

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

2-[(1E)-buta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 15688090) has the molecular formula C10H17BO2 and a molecular weight of 180.06 g/mol. Its IUPAC name is 2-[(1E)-buta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1E)-buta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID15688090
Molecular FormulaC10H17BO2
Molecular Weight180.06 g/mol
Exact Mass180.13
IUPAC Name2-[(1E)-buta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C10H17BO2/c1-6-7-8-11-12-9(2,3)10(4,5)13-11/h6-8H,1H2,2-5H3/b8-7+
InChIKeyHUUYPRUYJXORBI-BQYQJAHWSA-N
XLogP2.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.06
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-buta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1E)-buta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 15688090) is 2-[(1E)-buta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1E)-buta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1E)-buta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C/C=C/B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(1E)-buta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HUUYPRUYJXORBI-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H17BO2/c1-6-7-8-11-12-9(2,3)10(4,5)13-11/h6-8H,1H2,2-5H3/b8-7+.
What are the key properties of 2-[(1E)-buta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1E)-buta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 180.06 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-buta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 15688090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).