5-iodo-2,2-dimethylhexan-3-one

C8H15IO — CID 22934221

IUPAC5-iodo-2,2-dimethylhexan-3-one
SMILESCC(I)CC(=O)C(C)(C)C
InChIInChI=1S/C8H15IO/c1-6(9)5-7(10)8(2,3)4/h6H,5H2,1-4H3
InChIKeyXEZAVSXMWPLSDC-UHFFFAOYSA-N
MW254.11 g/mol
LogP2.82
Rot. Bonds2

About 5-iodo-2,2-dimethylhexan-3-one

5-iodo-2,2-dimethylhexan-3-one (PubChem CID 22934221) has the molecular formula C8H15IO and a molecular weight of 254.11 g/mol. Its IUPAC name is 5-iodo-2,2-dimethylhexan-3-one.

Molecular Properties

Compound Name5-iodo-2,2-dimethylhexan-3-one
PubChem CID22934221
Molecular FormulaC8H15IO
Molecular Weight254.11 g/mol
Exact Mass254.02
IUPAC Name5-iodo-2,2-dimethylhexan-3-one
SMILESCC(I)CC(=O)C(C)(C)C
InChIInChI=1S/C8H15IO/c1-6(9)5-7(10)8(2,3)4/h6H,5H2,1-4H3
InChIKeyXEZAVSXMWPLSDC-UHFFFAOYSA-N
XLogP2.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.11
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-2,2,8,8-tetramethylnonane-3,7-dione
CID 90394412
3,6,6-trimethylheptane-2,5-dione
CID 58992313
5-iodo-2,2-dimethyloctan-3-one
CID 22934188
(5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one
CID 159081424
5-aminooxy-2,2-dimethylhexan-3-one
CID 22479459
6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one
CID 166927504
6,6-dimethyl-3-(2-methylpropyl)heptane-2,5-dione
CID 167540042
methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate
CID 10489549
bis(2,2,7-trimethyloctane-3,5-dione);zinc
CID 159095864
methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654768
1,1-diethoxy-4,4-dimethylpentan-3-one
CID 13112448
2,2,5-trimethylundecan-3-one
CID 177435027

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2,2-dimethylhexan-3-one?
The IUPAC name of 5-iodo-2,2-dimethylhexan-3-one (CID 22934221) is 5-iodo-2,2-dimethylhexan-3-one.
What is the SMILES notation for 5-iodo-2,2-dimethylhexan-3-one?
The canonical SMILES for 5-iodo-2,2-dimethylhexan-3-one is CC(I)CC(=O)C(C)(C)C.
What is the InChIKey of 5-iodo-2,2-dimethylhexan-3-one?
The InChIKey is XEZAVSXMWPLSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15IO/c1-6(9)5-7(10)8(2,3)4/h6H,5H2,1-4H3.
What are the key properties of 5-iodo-2,2-dimethylhexan-3-one?
5-iodo-2,2-dimethylhexan-3-one has a molecular weight of 254.11 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2,2-dimethylhexan-3-one is sourced from PubChem (CID 22934221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).