benzaldehyde;diethylboranyl propanoate

C14H21BO3 — CID 88818841

IUPACbenzaldehyde;diethylboranyl propanoate
SMILESCCB(CC)OC(=O)CC.O=Cc1ccccc1
InChIInChI=1S/C7H15BO2.C7H6O/c1-4-7(9)10-8(5-2)6-3;8-6-7-4-2-1-3-5-7/h4-6H2,1-3H3;1-6H
InChIKeyFYOOZYXUNVYFBP-UHFFFAOYSA-N
MW248.13 g/mol
LogP3.47
Rot. Bonds5

About benzaldehyde;diethylboranyl propanoate

benzaldehyde;diethylboranyl propanoate (PubChem CID 88818841) has the molecular formula C14H21BO3 and a molecular weight of 248.13 g/mol. Its IUPAC name is benzaldehyde;diethylboranyl propanoate.

Molecular Properties

Compound Namebenzaldehyde;diethylboranyl propanoate
PubChem CID88818841
Molecular FormulaC14H21BO3
Molecular Weight248.13 g/mol
Exact Mass248.16
IUPAC Namebenzaldehyde;diethylboranyl propanoate
SMILESCCB(CC)OC(=O)CC.O=Cc1ccccc1
InChIInChI=1S/C7H15BO2.C7H6O/c1-4-7(9)10-8(5-2)6-3;8-6-7-4-2-1-3-5-7/h4-6H2,1-3H3;1-6H
InChIKeyFYOOZYXUNVYFBP-UHFFFAOYSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of benzaldehyde;diethylboranyl propanoate?
The IUPAC name of benzaldehyde;diethylboranyl propanoate (CID 88818841) is benzaldehyde;diethylboranyl propanoate.
What is the SMILES notation for benzaldehyde;diethylboranyl propanoate?
The canonical SMILES for benzaldehyde;diethylboranyl propanoate is CCB(CC)OC(=O)CC.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;diethylboranyl propanoate?
The InChIKey is FYOOZYXUNVYFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BO2.C7H6O/c1-4-7(9)10-8(5-2)6-3;8-6-7-4-2-1-3-5-7/h4-6H2,1-3H3;1-6H.
What are the key properties of benzaldehyde;diethylboranyl propanoate?
benzaldehyde;diethylboranyl propanoate has a molecular weight of 248.13 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;diethylboranyl propanoate is sourced from PubChem (CID 88818841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).