(4,4-dimethylcyclohexen-1-yl)oxyboronic acid

C8H15BO3 — CID 142697412

IUPAC(4,4-dimethylcyclohexen-1-yl)oxyboronic acid
SMILESCC1(C)CC=C(OB(O)O)CC1
InChIInChI=1S/C8H15BO3/c1-8(2)5-3-7(4-6-8)12-9(10)11/h3,10-11H,4-6H2,1-2H3
InChIKeyDYWHNVMLFUFWKT-UHFFFAOYSA-N
MW170.02 g/mol
LogP1.07
Rot. Bonds2

About (4,4-dimethylcyclohexen-1-yl)oxyboronic acid

(4,4-dimethylcyclohexen-1-yl)oxyboronic acid (PubChem CID 142697412) has the molecular formula C8H15BO3 and a molecular weight of 170.02 g/mol. Its IUPAC name is (4,4-dimethylcyclohexen-1-yl)oxyboronic acid.

Molecular Properties

Compound Name(4,4-dimethylcyclohexen-1-yl)oxyboronic acid
PubChem CID142697412
Molecular FormulaC8H15BO3
Molecular Weight170.02 g/mol
Exact Mass170.11
IUPAC Name(4,4-dimethylcyclohexen-1-yl)oxyboronic acid
SMILESCC1(C)CC=C(OB(O)O)CC1
InChIInChI=1S/C8H15BO3/c1-8(2)5-3-7(4-6-8)12-9(10)11/h3,10-11H,4-6H2,1-2H3
InChIKeyDYWHNVMLFUFWKT-UHFFFAOYSA-N
XLogP1.07
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.02
LogP ≤ 51.07
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 (4,4-dimethylcyclohexen-1-yl)oxyboronic acid?
The IUPAC name of (4,4-dimethylcyclohexen-1-yl)oxyboronic acid (CID 142697412) is (4,4-dimethylcyclohexen-1-yl)oxyboronic acid.
What is the SMILES notation for (4,4-dimethylcyclohexen-1-yl)oxyboronic acid?
The canonical SMILES for (4,4-dimethylcyclohexen-1-yl)oxyboronic acid is CC1(C)CC=C(OB(O)O)CC1.
What is the InChIKey of (4,4-dimethylcyclohexen-1-yl)oxyboronic acid?
The InChIKey is DYWHNVMLFUFWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BO3/c1-8(2)5-3-7(4-6-8)12-9(10)11/h3,10-11H,4-6H2,1-2H3.
What are the key properties of (4,4-dimethylcyclohexen-1-yl)oxyboronic acid?
(4,4-dimethylcyclohexen-1-yl)oxyboronic acid has a molecular weight of 170.02 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexen-1-yl)oxyboronic acid is sourced from PubChem (CID 142697412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).