benzaldehyde;diethylboranyl acetate

C13H19BO3 — CID 88818595

IUPACbenzaldehyde;diethylboranyl acetate
SMILESCCB(CC)OC(C)=O.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C6H13BO2/c8-6-7-4-2-1-3-5-7;1-4-7(5-2)9-6(3)8/h1-6H;4-5H2,1-3H3
InChIKeyWSBCHKOUQZIGAN-UHFFFAOYSA-N
MW234.10 g/mol
LogP3.08
Rot. Bonds4

About benzaldehyde;diethylboranyl acetate

benzaldehyde;diethylboranyl acetate (PubChem CID 88818595) has the molecular formula C13H19BO3 and a molecular weight of 234.10 g/mol. Its IUPAC name is benzaldehyde;diethylboranyl acetate.

Molecular Properties

Compound Namebenzaldehyde;diethylboranyl acetate
PubChem CID88818595
Molecular FormulaC13H19BO3
Molecular Weight234.10 g/mol
Exact Mass234.14
IUPAC Namebenzaldehyde;diethylboranyl acetate
SMILESCCB(CC)OC(C)=O.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C6H13BO2/c8-6-7-4-2-1-3-5-7;1-4-7(5-2)9-6(3)8/h1-6H;4-5H2,1-3H3
InChIKeyWSBCHKOUQZIGAN-UHFFFAOYSA-N
XLogP3.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.10
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzaldehyde;diethylboranyl propanoate
CID 88818841
benzaldehyde;ethane;propane
CID 91184446
acetyl chloride;benzaldehyde
CID 88812659
benzaldehyde;dipropylboranyl 2,2-dimethylpropanoate
CID 88818754
benzaldehyde;ethane;methanol
CID 143448374
benzaldehyde;carbonic acid;hydrate
CID 173060917
benzaldehyde;ethane
CID 54495732
benzaldehyde;N-benzylethanamine
CID 22227487
benzaldehyde;ethane;hexan-2-one
CID 145294452
benzaldehyde;methanethiol
CID 142053607
benzaldehyde;hydrate
CID 86741597
benzaldehyde;N-(4-formylphenyl)acetamide;N-methylmethanamine
CID 87691755

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;diethylboranyl acetate?
The IUPAC name of benzaldehyde;diethylboranyl acetate (CID 88818595) is benzaldehyde;diethylboranyl acetate.
What is the SMILES notation for benzaldehyde;diethylboranyl acetate?
The canonical SMILES for benzaldehyde;diethylboranyl acetate is CCB(CC)OC(C)=O.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;diethylboranyl acetate?
The InChIKey is WSBCHKOUQZIGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.C6H13BO2/c8-6-7-4-2-1-3-5-7;1-4-7(5-2)9-6(3)8/h1-6H;4-5H2,1-3H3.
What are the key properties of benzaldehyde;diethylboranyl acetate?
benzaldehyde;diethylboranyl acetate has a molecular weight of 234.10 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;diethylboranyl acetate is sourced from PubChem (CID 88818595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).