[(1E,3E)-hepta-1,3-dienyl]boronic acid

C7H13BO2 — CID 10534735

IUPAC[(1E,3E)-hepta-1,3-dienyl]boronic acid
SMILESCCC/C=C/C=C/B(O)O
InChIInChI=1S/C7H13BO2/c1-2-3-4-5-6-7-8(9)10/h4-7,9-10H,2-3H2,1H3/b5-4+,7-6+
InChIKeyRAELEJPKRSRLHL-YTXTXJHMSA-N
MW139.99 g/mol
LogP0.91
Rot. Bonds4

About [(1E,3E)-hepta-1,3-dienyl]boronic acid

[(1E,3E)-hepta-1,3-dienyl]boronic acid (PubChem CID 10534735) has the molecular formula C7H13BO2 and a molecular weight of 139.99 g/mol. Its IUPAC name is [(1E,3E)-hepta-1,3-dienyl]boronic acid.

Molecular Properties

Compound Name[(1E,3E)-hepta-1,3-dienyl]boronic acid
PubChem CID10534735
Molecular FormulaC7H13BO2
Molecular Weight139.99 g/mol
Exact Mass140.10
IUPAC Name[(1E,3E)-hepta-1,3-dienyl]boronic acid
SMILESCCC/C=C/C=C/B(O)O
InChIInChI=1S/C7H13BO2/c1-2-3-4-5-6-7-8(9)10/h4-7,9-10H,2-3H2,1H3/b5-4+,7-6+
InChIKeyRAELEJPKRSRLHL-YTXTXJHMSA-N
XLogP0.91
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.99
LogP ≤ 50.91
H-Bond Donors ≤ 52
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 [(1E,3E)-hepta-1,3-dienyl]boronic acid?
The IUPAC name of [(1E,3E)-hepta-1,3-dienyl]boronic acid (CID 10534735) is [(1E,3E)-hepta-1,3-dienyl]boronic acid.
What is the SMILES notation for [(1E,3E)-hepta-1,3-dienyl]boronic acid?
The canonical SMILES for [(1E,3E)-hepta-1,3-dienyl]boronic acid is CCC/C=C/C=C/B(O)O.
What is the InChIKey of [(1E,3E)-hepta-1,3-dienyl]boronic acid?
The InChIKey is RAELEJPKRSRLHL-YTXTXJHMSA-N. The full InChI is InChI=1S/C7H13BO2/c1-2-3-4-5-6-7-8(9)10/h4-7,9-10H,2-3H2,1H3/b5-4+,7-6+.
What are the key properties of [(1E,3E)-hepta-1,3-dienyl]boronic acid?
[(1E,3E)-hepta-1,3-dienyl]boronic acid has a molecular weight of 139.99 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-hepta-1,3-dienyl]boronic acid is sourced from PubChem (CID 10534735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).