3-phenylselanylbutanal

C10H12OSe — CID 11831146

IUPAC3-phenylselanylbutanal
SMILESCC(CC=O)[Se]c1ccccc1
InChIInChI=1S/C10H12OSe/c1-9(7-8-11)12-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
InChIKeyYQLYQLCFULUTIA-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.41
Rot. Bonds4

About 3-phenylselanylbutanal

3-phenylselanylbutanal (PubChem CID 11831146) has the molecular formula C10H12OSe and a molecular weight of 227.17 g/mol. Its IUPAC name is 3-phenylselanylbutanal.

Molecular Properties

Compound Name3-phenylselanylbutanal
PubChem CID11831146
Molecular FormulaC10H12OSe
Molecular Weight227.17 g/mol
Exact Mass228.01
IUPAC Name3-phenylselanylbutanal
SMILESCC(CC=O)[Se]c1ccccc1
InChIInChI=1S/C10H12OSe/c1-9(7-8-11)12-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
InChIKeyYQLYQLCFULUTIA-UHFFFAOYSA-N
XLogP1.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-phenylselanylbutanal?
The IUPAC name of 3-phenylselanylbutanal (CID 11831146) is 3-phenylselanylbutanal.
What is the SMILES notation for 3-phenylselanylbutanal?
The canonical SMILES for 3-phenylselanylbutanal is CC(CC=O)[Se]c1ccccc1.
What is the InChIKey of 3-phenylselanylbutanal?
The InChIKey is YQLYQLCFULUTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OSe/c1-9(7-8-11)12-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3.
What are the key properties of 3-phenylselanylbutanal?
3-phenylselanylbutanal has a molecular weight of 227.17 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylselanylbutanal is sourced from PubChem (CID 11831146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).