4-iodopentanal

C5H9IO — CID 56977737

IUPAC4-iodopentanal
SMILESCC(I)CCC=O
InChIInChI=1S/C5H9IO/c1-5(6)3-2-4-7/h4-5H,2-3H2,1H3
InChIKeyQMKFRZOIUCUERG-UHFFFAOYSA-N
MW212.03 g/mol
LogP1.79
Rot. Bonds3

About 4-iodopentanal

4-iodopentanal (PubChem CID 56977737) has the molecular formula C5H9IO and a molecular weight of 212.03 g/mol. Its IUPAC name is 4-iodopentanal.

Molecular Properties

Compound Name4-iodopentanal
PubChem CID56977737
Molecular FormulaC5H9IO
Molecular Weight212.03 g/mol
Exact Mass211.97
IUPAC Name4-iodopentanal
SMILESCC(I)CCC=O
InChIInChI=1S/C5H9IO/c1-5(6)3-2-4-7/h4-5H,2-3H2,1H3
InChIKeyQMKFRZOIUCUERG-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.03
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodopentanal?
The IUPAC name of 4-iodopentanal (CID 56977737) is 4-iodopentanal.
What is the SMILES notation for 4-iodopentanal?
The canonical SMILES for 4-iodopentanal is CC(I)CCC=O.
What is the InChIKey of 4-iodopentanal?
The InChIKey is QMKFRZOIUCUERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9IO/c1-5(6)3-2-4-7/h4-5H,2-3H2,1H3.
What are the key properties of 4-iodopentanal?
4-iodopentanal has a molecular weight of 212.03 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodopentanal is sourced from PubChem (CID 56977737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).