4-iodo-3-methylbut-3-enal

C5H7IO — CID 73201600

IUPAC4-iodo-3-methylbut-3-enal
SMILESCC(=CI)CC=O
InChIInChI=1S/C5H7IO/c1-5(4-6)2-3-7/h3-4H,2H2,1H3
InChIKeyPUIYHFHACMPYRR-UHFFFAOYSA-N
MW210.01 g/mol
LogP1.91
Rot. Bonds2

About 4-iodo-3-methylbut-3-enal

4-iodo-3-methylbut-3-enal (PubChem CID 73201600) has the molecular formula C5H7IO and a molecular weight of 210.01 g/mol. Its IUPAC name is 4-iodo-3-methylbut-3-enal.

Molecular Properties

Compound Name4-iodo-3-methylbut-3-enal
PubChem CID73201600
Molecular FormulaC5H7IO
Molecular Weight210.01 g/mol
Exact Mass209.95
IUPAC Name4-iodo-3-methylbut-3-enal
SMILESCC(=CI)CC=O
InChIInChI=1S/C5H7IO/c1-5(4-6)2-3-7/h3-4H,2H2,1H3
InChIKeyPUIYHFHACMPYRR-UHFFFAOYSA-N
XLogP1.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.01
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-methylbut-3-enal?
The IUPAC name of 4-iodo-3-methylbut-3-enal (CID 73201600) is 4-iodo-3-methylbut-3-enal.
What is the SMILES notation for 4-iodo-3-methylbut-3-enal?
The canonical SMILES for 4-iodo-3-methylbut-3-enal is CC(=CI)CC=O.
What is the InChIKey of 4-iodo-3-methylbut-3-enal?
The InChIKey is PUIYHFHACMPYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7IO/c1-5(4-6)2-3-7/h3-4H,2H2,1H3.
What are the key properties of 4-iodo-3-methylbut-3-enal?
4-iodo-3-methylbut-3-enal has a molecular weight of 210.01 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-methylbut-3-enal is sourced from PubChem (CID 73201600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).