2-ethyl-2-iodobutanal

C6H11IO — CID 12527547

IUPAC2-ethyl-2-iodobutanal
SMILESCCC(I)(C=O)CC
InChIInChI=1S/C6H11IO/c1-3-6(7,4-2)5-8/h5H,3-4H2,1-2H3
InChIKeyDVNBKNCKJNBSML-UHFFFAOYSA-N
MW226.06 g/mol
LogP2.18
Rot. Bonds3

About 2-ethyl-2-iodobutanal

2-ethyl-2-iodobutanal (PubChem CID 12527547) has the molecular formula C6H11IO and a molecular weight of 226.06 g/mol. Its IUPAC name is 2-ethyl-2-iodobutanal.

Molecular Properties

Compound Name2-ethyl-2-iodobutanal
PubChem CID12527547
Molecular FormulaC6H11IO
Molecular Weight226.06 g/mol
Exact Mass225.99
IUPAC Name2-ethyl-2-iodobutanal
SMILESCCC(I)(C=O)CC
InChIInChI=1S/C6H11IO/c1-3-6(7,4-2)5-8/h5H,3-4H2,1-2H3
InChIKeyDVNBKNCKJNBSML-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
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-ethyl-2-iodobutanal?
The IUPAC name of 2-ethyl-2-iodobutanal (CID 12527547) is 2-ethyl-2-iodobutanal.
What is the SMILES notation for 2-ethyl-2-iodobutanal?
The canonical SMILES for 2-ethyl-2-iodobutanal is CCC(I)(C=O)CC.
What is the InChIKey of 2-ethyl-2-iodobutanal?
The InChIKey is DVNBKNCKJNBSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11IO/c1-3-6(7,4-2)5-8/h5H,3-4H2,1-2H3.
What are the key properties of 2-ethyl-2-iodobutanal?
2-ethyl-2-iodobutanal has a molecular weight of 226.06 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-iodobutanal is sourced from PubChem (CID 12527547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).