(3-oxo-5-propan-2-ylcyclohexen-1-yl)boronic acid

C9H15BO3 — CID 131847662

IUPAC(3-oxo-5-propan-2-ylcyclohexen-1-yl)boronic acid
SMILESCC(C)C1CC(=O)C=C(B(O)O)C1
InChIInChI=1S/C9H15BO3/c1-6(2)7-3-8(10(12)13)5-9(11)4-7/h5-7,12-13H,3-4H2,1-2H3
InChIKeyZTJHFFNNNRRNHF-UHFFFAOYSA-N
MW182.03 g/mol
LogP0.56
Rot. Bonds2

About (3-oxo-5-propan-2-ylcyclohexen-1-yl)boronic acid

(3-oxo-5-propan-2-ylcyclohexen-1-yl)boronic acid (PubChem CID 131847662) has the molecular formula C9H15BO3 and a molecular weight of 182.03 g/mol. Its IUPAC name is (3-oxo-5-propan-2-ylcyclohexen-1-yl)boronic acid.

Molecular Properties

Compound Name(3-oxo-5-propan-2-ylcyclohexen-1-yl)boronic acid
PubChem CID131847662
Molecular FormulaC9H15BO3
Molecular Weight182.03 g/mol
Exact Mass182.11
IUPAC Name(3-oxo-5-propan-2-ylcyclohexen-1-yl)boronic acid
SMILESCC(C)C1CC(=O)C=C(B(O)O)C1
InChIInChI=1S/C9H15BO3/c1-6(2)7-3-8(10(12)13)5-9(11)4-7/h5-7,12-13H,3-4H2,1-2H3
InChIKeyZTJHFFNNNRRNHF-UHFFFAOYSA-N
XLogP0.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.03
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-5-propan-2-ylcyclohexen-1-yl)boronic acid?
The IUPAC name of (3-oxo-5-propan-2-ylcyclohexen-1-yl)boronic acid (CID 131847662) is (3-oxo-5-propan-2-ylcyclohexen-1-yl)boronic acid.
What is the SMILES notation for (3-oxo-5-propan-2-ylcyclohexen-1-yl)boronic acid?
The canonical SMILES for (3-oxo-5-propan-2-ylcyclohexen-1-yl)boronic acid is CC(C)C1CC(=O)C=C(B(O)O)C1.
What is the InChIKey of (3-oxo-5-propan-2-ylcyclohexen-1-yl)boronic acid?
The InChIKey is ZTJHFFNNNRRNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BO3/c1-6(2)7-3-8(10(12)13)5-9(11)4-7/h5-7,12-13H,3-4H2,1-2H3.
What are the key properties of (3-oxo-5-propan-2-ylcyclohexen-1-yl)boronic acid?
(3-oxo-5-propan-2-ylcyclohexen-1-yl)boronic acid has a molecular weight of 182.03 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-5-propan-2-ylcyclohexen-1-yl)boronic acid is sourced from PubChem (CID 131847662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).