1-iodo-3-methylbut-2-ene

C5H9I — CID 11333045

IUPAC1-iodo-3-methylbut-2-ene
SMILESCC(C)=CCI
InChIInChI=1S/C5H9I/c1-5(2)3-4-6/h3H,4H2,1-2H3
InChIKeySWDGKAOKYFIAHW-UHFFFAOYSA-N
MW196.03 g/mol
LogP2.39
Rot. Bonds1

About 1-iodo-3-methylbut-2-ene

1-iodo-3-methylbut-2-ene (PubChem CID 11333045) has the molecular formula C5H9I and a molecular weight of 196.03 g/mol. Its IUPAC name is 1-iodo-3-methylbut-2-ene.

Molecular Properties

Compound Name1-iodo-3-methylbut-2-ene
PubChem CID11333045
Molecular FormulaC5H9I
Molecular Weight196.03 g/mol
Exact Mass195.97
IUPAC Name1-iodo-3-methylbut-2-ene
SMILESCC(C)=CCI
InChIInChI=1S/C5H9I/c1-5(2)3-4-6/h3H,4H2,1-2H3
InChIKeySWDGKAOKYFIAHW-UHFFFAOYSA-N
XLogP2.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.03
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-methylbut-2-ene?
The IUPAC name of 1-iodo-3-methylbut-2-ene (CID 11333045) is 1-iodo-3-methylbut-2-ene.
What is the SMILES notation for 1-iodo-3-methylbut-2-ene?
The canonical SMILES for 1-iodo-3-methylbut-2-ene is CC(C)=CCI.
What is the InChIKey of 1-iodo-3-methylbut-2-ene?
The InChIKey is SWDGKAOKYFIAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9I/c1-5(2)3-4-6/h3H,4H2,1-2H3.
What are the key properties of 1-iodo-3-methylbut-2-ene?
1-iodo-3-methylbut-2-ene has a molecular weight of 196.03 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-methylbut-2-ene is sourced from PubChem (CID 11333045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).