4,4-dimethylpent-2-enylboronic acid

C7H15BO2 — CID 4185895

IUPAC4,4-dimethylpent-2-enylboronic acid
SMILESCC(C)(C)C=CCB(O)O
InChIInChI=1S/C7H15BO2/c1-7(2,3)5-4-6-8(9)10/h4-5,9-10H,6H2,1-3H3
InChIKeyKRQDKUCTHUKWEF-UHFFFAOYSA-N
MW142.01 g/mol
LogP1.06
Rot. Bonds2

About 4,4-dimethylpent-2-enylboronic acid

4,4-dimethylpent-2-enylboronic acid (PubChem CID 4185895) has the molecular formula C7H15BO2 and a molecular weight of 142.01 g/mol. Its IUPAC name is 4,4-dimethylpent-2-enylboronic acid.

Molecular Properties

Compound Name4,4-dimethylpent-2-enylboronic acid
PubChem CID4185895
Molecular FormulaC7H15BO2
Molecular Weight142.01 g/mol
Exact Mass142.12
IUPAC Name4,4-dimethylpent-2-enylboronic acid
SMILESCC(C)(C)C=CCB(O)O
InChIInChI=1S/C7H15BO2/c1-7(2,3)5-4-6-8(9)10/h4-5,9-10H,6H2,1-3H3
InChIKeyKRQDKUCTHUKWEF-UHFFFAOYSA-N
XLogP1.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.01
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpent-2-enylboronic acid?
The IUPAC name of 4,4-dimethylpent-2-enylboronic acid (CID 4185895) is 4,4-dimethylpent-2-enylboronic acid.
What is the SMILES notation for 4,4-dimethylpent-2-enylboronic acid?
The canonical SMILES for 4,4-dimethylpent-2-enylboronic acid is CC(C)(C)C=CCB(O)O.
What is the InChIKey of 4,4-dimethylpent-2-enylboronic acid?
The InChIKey is KRQDKUCTHUKWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BO2/c1-7(2,3)5-4-6-8(9)10/h4-5,9-10H,6H2,1-3H3.
What are the key properties of 4,4-dimethylpent-2-enylboronic acid?
4,4-dimethylpent-2-enylboronic acid has a molecular weight of 142.01 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpent-2-enylboronic acid is sourced from PubChem (CID 4185895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).