4-(3-iodo-4-methylphenyl)butan-2-one

C11H13IO — CID 130470899

IUPAC4-(3-iodo-4-methylphenyl)butan-2-one
SMILESCC(=O)CCc1ccc(C)c(I)c1
InChIInChI=1S/C11H13IO/c1-8-3-5-10(7-11(8)12)6-4-9(2)13/h3,5,7H,4,6H2,1-2H3
InChIKeyQEBIYUFBIUBJMA-UHFFFAOYSA-N
MW288.13 g/mol
LogP3.12
Rot. Bonds3

About 4-(3-iodo-4-methylphenyl)butan-2-one

4-(3-iodo-4-methylphenyl)butan-2-one (PubChem CID 130470899) has the molecular formula C11H13IO and a molecular weight of 288.13 g/mol. Its IUPAC name is 4-(3-iodo-4-methylphenyl)butan-2-one.

Molecular Properties

Compound Name4-(3-iodo-4-methylphenyl)butan-2-one
PubChem CID130470899
Molecular FormulaC11H13IO
Molecular Weight288.13 g/mol
Exact Mass288.00
IUPAC Name4-(3-iodo-4-methylphenyl)butan-2-one
SMILESCC(=O)CCc1ccc(C)c(I)c1
InChIInChI=1S/C11H13IO/c1-8-3-5-10(7-11(8)12)6-4-9(2)13/h3,5,7H,4,6H2,1-2H3
InChIKeyQEBIYUFBIUBJMA-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxy-4-methylphenyl)butan-2-one
CID 83695947
4-(3,4-dimethylphenyl)butan-2-one;propane
CID 143070567
ethane;4-[3-(hydroxyamino)-4-methylphenyl]butan-2-one
CID 143272325
4-(3-iodo-4-methylphenyl)butan-1-ol
CID 118689194
ethane;4-(4-methylphenyl)butan-2-one
CID 142847870
2-iodo-1-methyl-4-(3-methylbutyl)benzene
CID 58773799
4-(4-amino-3-sulfanylphenyl)butan-2-one
CID 116994252
ethyl 2-(3-iodo-4-methylphenyl)acetate
CID 134638159
4-(4-bromophenyl)butan-2-one;ethane
CID 142922881
4-(4-amino-3-ethylphenyl)butan-2-one;ethane
CID 143247195
3-iodo-4-methylbenzohydrazide
CID 59732500
4-(1-benzofuran-5-yl)butan-2-one
CID 70511812

Frequently Asked Questions

What is the IUPAC name of 4-(3-iodo-4-methylphenyl)butan-2-one?
The IUPAC name of 4-(3-iodo-4-methylphenyl)butan-2-one (CID 130470899) is 4-(3-iodo-4-methylphenyl)butan-2-one.
What is the SMILES notation for 4-(3-iodo-4-methylphenyl)butan-2-one?
The canonical SMILES for 4-(3-iodo-4-methylphenyl)butan-2-one is CC(=O)CCc1ccc(C)c(I)c1.
What is the InChIKey of 4-(3-iodo-4-methylphenyl)butan-2-one?
The InChIKey is QEBIYUFBIUBJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO/c1-8-3-5-10(7-11(8)12)6-4-9(2)13/h3,5,7H,4,6H2,1-2H3.
What are the key properties of 4-(3-iodo-4-methylphenyl)butan-2-one?
4-(3-iodo-4-methylphenyl)butan-2-one has a molecular weight of 288.13 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodo-4-methylphenyl)butan-2-one is sourced from PubChem (CID 130470899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).