1-(4-iodophenyl)-3-methylhexan-2-one

C13H17IO — CID 114974127

IUPAC1-(4-iodophenyl)-3-methylhexan-2-one
SMILESCCCC(C)C(=O)Cc1ccc(I)cc1
InChIInChI=1S/C13H17IO/c1-3-4-10(2)13(15)9-11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3
InChIKeyNSJNSGDQPLVKDG-UHFFFAOYSA-N
MW316.18 g/mol
LogP3.84
Rot. Bonds5

About 1-(4-iodophenyl)-3-methylhexan-2-one

1-(4-iodophenyl)-3-methylhexan-2-one (PubChem CID 114974127) has the molecular formula C13H17IO and a molecular weight of 316.18 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-methylhexan-2-one.

Molecular Properties

Compound Name1-(4-iodophenyl)-3-methylhexan-2-one
PubChem CID114974127
Molecular FormulaC13H17IO
Molecular Weight316.18 g/mol
Exact Mass316.03
IUPAC Name1-(4-iodophenyl)-3-methylhexan-2-one
SMILESCCCC(C)C(=O)Cc1ccc(I)cc1
InChIInChI=1S/C13H17IO/c1-3-4-10(2)13(15)9-11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3
InChIKeyNSJNSGDQPLVKDG-UHFFFAOYSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.84
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

1-(4-iodophenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586957
3-ethoxy-1-(4-iodophenyl)butan-2-one
CID 58079389
3-(4-iodophenyl)-1,1-dimethoxypropan-2-one
CID 79492104
1-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one
CID 114964774
1-(6-methoxy-3-pyridinyl)-3-methylhexan-2-one
CID 107896356
3-amino-1-(4-iodophenyl)-4-methoxybutan-2-one
CID 116594145
5-amino-1-(4-chlorophenyl)-3-methylpentan-2-one
CID 116594757
1-(4-iodophenyl)pentan-2-ol
CID 65476847
3-iodo-1-phenylhexan-2-one
CID 10990286
(4R)-4-methylheptan-3-one
CID 12696684
1-(4-iodophenyl)-5-methoxyhexan-2-one
CID 105103190
2-(4-iodophenyl)acetyl chloride
CID 13340573

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-3-methylhexan-2-one?
The IUPAC name of 1-(4-iodophenyl)-3-methylhexan-2-one (CID 114974127) is 1-(4-iodophenyl)-3-methylhexan-2-one.
What is the SMILES notation for 1-(4-iodophenyl)-3-methylhexan-2-one?
The canonical SMILES for 1-(4-iodophenyl)-3-methylhexan-2-one is CCCC(C)C(=O)Cc1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-3-methylhexan-2-one?
The InChIKey is NSJNSGDQPLVKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO/c1-3-4-10(2)13(15)9-11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 1-(4-iodophenyl)-3-methylhexan-2-one?
1-(4-iodophenyl)-3-methylhexan-2-one has a molecular weight of 316.18 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-3-methylhexan-2-one is sourced from PubChem (CID 114974127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).