2,3-dimethylbuta-1,3-dienylboronic acid

C6H11BO2 — CID 58956895

IUPAC2,3-dimethylbuta-1,3-dienylboronic acid
SMILESC=C(C)C(C)=CB(O)O
InChIInChI=1S/C6H11BO2/c1-5(2)6(3)4-7(8)9/h4,8-9H,1H2,2-3H3
InChIKeyDPGQNUIZOOGVFQ-UHFFFAOYSA-N
MW125.96 g/mol
LogP0.52
Rot. Bonds2

About 2,3-dimethylbuta-1,3-dienylboronic acid

2,3-dimethylbuta-1,3-dienylboronic acid (PubChem CID 58956895) has the molecular formula C6H11BO2 and a molecular weight of 125.96 g/mol. Its IUPAC name is 2,3-dimethylbuta-1,3-dienylboronic acid.

Molecular Properties

Compound Name2,3-dimethylbuta-1,3-dienylboronic acid
PubChem CID58956895
Molecular FormulaC6H11BO2
Molecular Weight125.96 g/mol
Exact Mass126.09
IUPAC Name2,3-dimethylbuta-1,3-dienylboronic acid
SMILESC=C(C)C(C)=CB(O)O
InChIInChI=1S/C6H11BO2/c1-5(2)6(3)4-7(8)9/h4,8-9H,1H2,2-3H3
InChIKeyDPGQNUIZOOGVFQ-UHFFFAOYSA-N
XLogP0.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.96
LogP ≤ 50.52
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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Related Compounds

[(1Z)-2-bromo-5-methylhexa-1,5-dienyl]boronic acid
CID 11074869
(1E,3E,5E)-1-bromo-2,3,6,7-tetramethylocta-1,3,5,7-tetraene
CID 58730070
(1Z)-2,3-dimethylbuta-1,3-dien-1-ol
CID 143116210
(3E,5E)-N,3,6,7-tetramethylocta-1,3,5,7-tetraen-2-amine
CID 143363501
(3E)-4,5-dimethylhexa-1,3,5-triene-2-thiol
CID 176921719
2,3,5-trimethylhexa-1,3-diene
CID 572950
1-dimethylphosphoryl-2,3-dimethylbuta-1,3-diene
CID 23421012
(3Z)-5-chloro-2,3-dimethylhexa-1,3,5-triene;ethane
CID 143320084
(2E,4E)-N-ethyl-5,6-dimethylhepta-2,4,6-trien-2-amine
CID 143694082
ethane;2-methylpropane;(3E,5E)-N,3,6,7-tetramethylocta-1,3,5,7-tetraen-2-amine
CID 143363500
(3E)-2,3-dimethyl-6-methylidenenona-1,3-diene
CID 144514030
(2Z)-N,3,4-trimethylpenta-2,4-dien-1-imine
CID 143116223

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbuta-1,3-dienylboronic acid?
The IUPAC name of 2,3-dimethylbuta-1,3-dienylboronic acid (CID 58956895) is 2,3-dimethylbuta-1,3-dienylboronic acid.
What is the SMILES notation for 2,3-dimethylbuta-1,3-dienylboronic acid?
The canonical SMILES for 2,3-dimethylbuta-1,3-dienylboronic acid is C=C(C)C(C)=CB(O)O.
What is the InChIKey of 2,3-dimethylbuta-1,3-dienylboronic acid?
The InChIKey is DPGQNUIZOOGVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BO2/c1-5(2)6(3)4-7(8)9/h4,8-9H,1H2,2-3H3.
What are the key properties of 2,3-dimethylbuta-1,3-dienylboronic acid?
2,3-dimethylbuta-1,3-dienylboronic acid has a molecular weight of 125.96 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbuta-1,3-dienylboronic acid is sourced from PubChem (CID 58956895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).