2-diethylboranyl-2-ethylcyclohexan-1-one

C12H23BO — CID 86230745

IUPAC2-diethylboranyl-2-ethylcyclohexan-1-one
SMILESCCB(CC)C1(CC)CCCCC1=O
InChIInChI=1S/C12H23BO/c1-4-12(13(5-2)6-3)10-8-7-9-11(12)14/h4-10H2,1-3H3
InChIKeyALSMDOXNMYVIBG-UHFFFAOYSA-N
MW194.13 g/mol
LogP3.81
Rot. Bonds4

About 2-diethylboranyl-2-ethylcyclohexan-1-one

2-diethylboranyl-2-ethylcyclohexan-1-one (PubChem CID 86230745) has the molecular formula C12H23BO and a molecular weight of 194.13 g/mol. Its IUPAC name is 2-diethylboranyl-2-ethylcyclohexan-1-one.

Molecular Properties

Compound Name2-diethylboranyl-2-ethylcyclohexan-1-one
PubChem CID86230745
Molecular FormulaC12H23BO
Molecular Weight194.13 g/mol
Exact Mass194.18
IUPAC Name2-diethylboranyl-2-ethylcyclohexan-1-one
SMILESCCB(CC)C1(CC)CCCCC1=O
InChIInChI=1S/C12H23BO/c1-4-12(13(5-2)6-3)10-8-7-9-11(12)14/h4-10H2,1-3H3
InChIKeyALSMDOXNMYVIBG-UHFFFAOYSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.13
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-diethylboranyl-2-ethylcyclohexan-1-one?
The IUPAC name of 2-diethylboranyl-2-ethylcyclohexan-1-one (CID 86230745) is 2-diethylboranyl-2-ethylcyclohexan-1-one.
What is the SMILES notation for 2-diethylboranyl-2-ethylcyclohexan-1-one?
The canonical SMILES for 2-diethylboranyl-2-ethylcyclohexan-1-one is CCB(CC)C1(CC)CCCCC1=O.
What is the InChIKey of 2-diethylboranyl-2-ethylcyclohexan-1-one?
The InChIKey is ALSMDOXNMYVIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BO/c1-4-12(13(5-2)6-3)10-8-7-9-11(12)14/h4-10H2,1-3H3.
What are the key properties of 2-diethylboranyl-2-ethylcyclohexan-1-one?
2-diethylboranyl-2-ethylcyclohexan-1-one has a molecular weight of 194.13 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethylboranyl-2-ethylcyclohexan-1-one is sourced from PubChem (CID 86230745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).