benzaldehyde;dipropylboranyl 2,2-dimethylpropanoate

C18H29BO3 — CID 88818754

IUPACbenzaldehyde;dipropylboranyl 2,2-dimethylpropanoate
SMILESCCCB(CCC)OC(=O)C(C)(C)C.O=Cc1ccccc1
InChIInChI=1S/C11H23BO2.C7H6O/c1-6-8-12(9-7-2)14-10(13)11(3,4)5;8-6-7-4-2-1-3-5-7/h6-9H2,1-5H3;1-6H
InChIKeyJFPMUWLQOWSTGZ-UHFFFAOYSA-N
MW304.24 g/mol
LogP4.89
Rot. Bonds6

About benzaldehyde;dipropylboranyl 2,2-dimethylpropanoate

benzaldehyde;dipropylboranyl 2,2-dimethylpropanoate (PubChem CID 88818754) has the molecular formula C18H29BO3 and a molecular weight of 304.24 g/mol. Its IUPAC name is benzaldehyde;dipropylboranyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Namebenzaldehyde;dipropylboranyl 2,2-dimethylpropanoate
PubChem CID88818754
Molecular FormulaC18H29BO3
Molecular Weight304.24 g/mol
Exact Mass304.22
IUPAC Namebenzaldehyde;dipropylboranyl 2,2-dimethylpropanoate
SMILESCCCB(CCC)OC(=O)C(C)(C)C.O=Cc1ccccc1
InChIInChI=1S/C11H23BO2.C7H6O/c1-6-8-12(9-7-2)14-10(13)11(3,4)5;8-6-7-4-2-1-3-5-7/h6-9H2,1-5H3;1-6H
InChIKeyJFPMUWLQOWSTGZ-UHFFFAOYSA-N
XLogP4.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 54.89
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;dipropylboranyl 2,2-dimethylpropanoate?
The IUPAC name of benzaldehyde;dipropylboranyl 2,2-dimethylpropanoate (CID 88818754) is benzaldehyde;dipropylboranyl 2,2-dimethylpropanoate.
What is the SMILES notation for benzaldehyde;dipropylboranyl 2,2-dimethylpropanoate?
The canonical SMILES for benzaldehyde;dipropylboranyl 2,2-dimethylpropanoate is CCCB(CCC)OC(=O)C(C)(C)C.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;dipropylboranyl 2,2-dimethylpropanoate?
The InChIKey is JFPMUWLQOWSTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23BO2.C7H6O/c1-6-8-12(9-7-2)14-10(13)11(3,4)5;8-6-7-4-2-1-3-5-7/h6-9H2,1-5H3;1-6H.
What are the key properties of benzaldehyde;dipropylboranyl 2,2-dimethylpropanoate?
benzaldehyde;dipropylboranyl 2,2-dimethylpropanoate has a molecular weight of 304.24 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;dipropylboranyl 2,2-dimethylpropanoate is sourced from PubChem (CID 88818754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).