2-methylprop-1-en-1-one;molecular iodine

C4H6I2O — CID 157139585

IUPAC2-methylprop-1-en-1-one;molecular iodine
SMILESCC(C)=C=O.II
InChIInChI=1S/C4H6O.I2/c1-4(2)3-5;1-2/h1-2H3;
InChIKeyAKAOSTBIKKWLSY-UHFFFAOYSA-N
MW323.90 g/mol
LogP2.56
Rot. Bonds

About 2-methylprop-1-en-1-one;molecular iodine

2-methylprop-1-en-1-one;molecular iodine (PubChem CID 157139585) has the molecular formula C4H6I2O and a molecular weight of 323.90 g/mol. Its IUPAC name is 2-methylprop-1-en-1-one;molecular iodine.

Molecular Properties

Compound Name2-methylprop-1-en-1-one;molecular iodine
PubChem CID157139585
Molecular FormulaC4H6I2O
Molecular Weight323.90 g/mol
Exact Mass323.85
IUPAC Name2-methylprop-1-en-1-one;molecular iodine
SMILESCC(C)=C=O.II
InChIInChI=1S/C4H6O.I2/c1-4(2)3-5;1-2/h1-2H3;
InChIKeyAKAOSTBIKKWLSY-UHFFFAOYSA-N
XLogP2.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.90
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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molecular iodine;2-oxopropanal
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CID 158534416
acetic acid;carbon dioxide;ethane;methane
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bis(2-methylprop-1-ene);oxomethylideneiron
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CID 174780267

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-1-en-1-one;molecular iodine?
The IUPAC name of 2-methylprop-1-en-1-one;molecular iodine (CID 157139585) is 2-methylprop-1-en-1-one;molecular iodine.
What is the SMILES notation for 2-methylprop-1-en-1-one;molecular iodine?
The canonical SMILES for 2-methylprop-1-en-1-one;molecular iodine is CC(C)=C=O.II.
What is the InChIKey of 2-methylprop-1-en-1-one;molecular iodine?
The InChIKey is AKAOSTBIKKWLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O.I2/c1-4(2)3-5;1-2/h1-2H3;.
What are the key properties of 2-methylprop-1-en-1-one;molecular iodine?
2-methylprop-1-en-1-one;molecular iodine has a molecular weight of 323.90 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-en-1-one;molecular iodine is sourced from PubChem (CID 157139585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).