2-iodo-4-methylpentanal

C6H11IO — CID 90214265

IUPAC2-iodo-4-methylpentanal
SMILESCC(C)CC(I)C=O
InChIInChI=1S/C6H11IO/c1-5(2)3-6(7)4-8/h4-6H,3H2,1-2H3
InChIKeyASVCQMHYEONBPM-UHFFFAOYSA-N
MW226.06 g/mol
LogP2.04
Rot. Bonds3

About 2-iodo-4-methylpentanal

2-iodo-4-methylpentanal (PubChem CID 90214265) has the molecular formula C6H11IO and a molecular weight of 226.06 g/mol. Its IUPAC name is 2-iodo-4-methylpentanal.

Molecular Properties

Compound Name2-iodo-4-methylpentanal
PubChem CID90214265
Molecular FormulaC6H11IO
Molecular Weight226.06 g/mol
Exact Mass225.99
IUPAC Name2-iodo-4-methylpentanal
SMILESCC(C)CC(I)C=O
InChIInChI=1S/C6H11IO/c1-5(2)3-6(7)4-8/h4-6H,3H2,1-2H3
InChIKeyASVCQMHYEONBPM-UHFFFAOYSA-N
XLogP2.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.06
LogP ≤ 52.04
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 2-iodo-4-methylpentanal?
The IUPAC name of 2-iodo-4-methylpentanal (CID 90214265) is 2-iodo-4-methylpentanal.
What is the SMILES notation for 2-iodo-4-methylpentanal?
The canonical SMILES for 2-iodo-4-methylpentanal is CC(C)CC(I)C=O.
What is the InChIKey of 2-iodo-4-methylpentanal?
The InChIKey is ASVCQMHYEONBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11IO/c1-5(2)3-6(7)4-8/h4-6H,3H2,1-2H3.
What are the key properties of 2-iodo-4-methylpentanal?
2-iodo-4-methylpentanal has a molecular weight of 226.06 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-methylpentanal is sourced from PubChem (CID 90214265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).