(2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid

C7H9BO4 — CID 145124171

IUPAC(2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid
SMILESC=C/C(=C\C=C\B(O)O)C(=O)O
InChIInChI=1S/C7H9BO4/c1-2-6(7(9)10)4-3-5-8(11)12/h2-5,11-12H,1H2,(H,9,10)/b5-3+,6-4+
InChIKeyKPEXWKIGJXMUIQ-GGWOSOGESA-N
MW167.96 g/mol
LogP-0.25
Rot. Bonds4

About (2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid

(2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid (PubChem CID 145124171) has the molecular formula C7H9BO4 and a molecular weight of 167.96 g/mol. Its IUPAC name is (2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid
PubChem CID145124171
Molecular FormulaC7H9BO4
Molecular Weight167.96 g/mol
Exact Mass168.06
IUPAC Name(2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid
SMILESC=C/C(=C\C=C\B(O)O)C(=O)O
InChIInChI=1S/C7H9BO4/c1-2-6(7(9)10)4-3-5-8(11)12/h2-5,11-12H,1H2,(H,9,10)/b5-3+,6-4+
InChIKeyKPEXWKIGJXMUIQ-GGWOSOGESA-N
XLogP-0.25
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.96
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid (CID 145124171) is (2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid is C=C/C(=C\C=C\B(O)O)C(=O)O.
What is the InChIKey of (2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid?
The InChIKey is KPEXWKIGJXMUIQ-GGWOSOGESA-N. The full InChI is InChI=1S/C7H9BO4/c1-2-6(7(9)10)4-3-5-8(11)12/h2-5,11-12H,1H2,(H,9,10)/b5-3+,6-4+.
What are the key properties of (2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid?
(2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid has a molecular weight of 167.96 g/mol, XLogP of -0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid is sourced from PubChem (CID 145124171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).