2-iodo-3-methylbutanal

C5H9IO — CID 12567602

IUPAC2-iodo-3-methylbutanal
SMILESCC(C)C(I)C=O
InChIInChI=1S/C5H9IO/c1-4(2)5(6)3-7/h3-5H,1-2H3
InChIKeyLGJHJACPGFQYCA-UHFFFAOYSA-N
MW212.03 g/mol
LogP1.64
Rot. Bonds2

About 2-iodo-3-methylbutanal

2-iodo-3-methylbutanal (PubChem CID 12567602) has the molecular formula C5H9IO and a molecular weight of 212.03 g/mol. Its IUPAC name is 2-iodo-3-methylbutanal.

Molecular Properties

Compound Name2-iodo-3-methylbutanal
PubChem CID12567602
Molecular FormulaC5H9IO
Molecular Weight212.03 g/mol
Exact Mass211.97
IUPAC Name2-iodo-3-methylbutanal
SMILESCC(C)C(I)C=O
InChIInChI=1S/C5H9IO/c1-4(2)5(6)3-7/h3-5H,1-2H3
InChIKeyLGJHJACPGFQYCA-UHFFFAOYSA-N
XLogP1.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.03
LogP ≤ 51.64
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'}

Analyze 2-iodo-3-methylbutanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-methylbutanal?
The IUPAC name of 2-iodo-3-methylbutanal (CID 12567602) is 2-iodo-3-methylbutanal.
What is the SMILES notation for 2-iodo-3-methylbutanal?
The canonical SMILES for 2-iodo-3-methylbutanal is CC(C)C(I)C=O.
What is the InChIKey of 2-iodo-3-methylbutanal?
The InChIKey is LGJHJACPGFQYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9IO/c1-4(2)5(6)3-7/h3-5H,1-2H3.
What are the key properties of 2-iodo-3-methylbutanal?
2-iodo-3-methylbutanal has a molecular weight of 212.03 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-methylbutanal is sourced from PubChem (CID 12567602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).