5-iodo-2,2-dimethyloctan-3-one

C10H19IO — CID 22934188

IUPAC5-iodo-2,2-dimethyloctan-3-one
SMILESCCCC(I)CC(=O)C(C)(C)C
InChIInChI=1S/C10H19IO/c1-5-6-8(11)7-9(12)10(2,3)4/h8H,5-7H2,1-4H3
InChIKeyINIJRIZJSTZSGG-UHFFFAOYSA-N
MW282.17 g/mol
LogP3.60
Rot. Bonds4

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

5-iodo-2,2-dimethyloctan-3-one (PubChem CID 22934188) has the molecular formula C10H19IO and a molecular weight of 282.17 g/mol. Its IUPAC name is 5-iodo-2,2-dimethyloctan-3-one.

Molecular Properties

Compound Name5-iodo-2,2-dimethyloctan-3-one
PubChem CID22934188
Molecular FormulaC10H19IO
Molecular Weight282.17 g/mol
Exact Mass282.05
IUPAC Name5-iodo-2,2-dimethyloctan-3-one
SMILESCCCC(I)CC(=O)C(C)(C)C
InChIInChI=1S/C10H19IO/c1-5-6-8(11)7-9(12)10(2,3)4/h8H,5-7H2,1-4H3
InChIKeyINIJRIZJSTZSGG-UHFFFAOYSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 53.60
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

3-iodohexanoic acid
CID 18000330
5-iodo-2,2-dimethylhexan-3-one
CID 22934221
N-hydroxy-3-iodohexanamide
CID 91113859
5-hydroxy-2,2,8,8-tetramethylnonane-3,7-dione
CID 90394412
5-fluoro-2,2-dimethyldecan-3-one
CID 22934364
(5R)-5-ethyl-2,2-dimethyldecan-3-one
CID 101155077
2,2,5-trimethylundecan-3-one
CID 177435027
4-amino-2,2-dimethylheptan-3-one
CID 116554671
1,1-diethoxy-4,4-dimethylpentan-3-one
CID 13112448
4-hydroxy-2,2-dimethylheptan-3-one
CID 103453766
3,6,6-trimethylheptane-2,5-dione
CID 58992313
6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one
CID 166927504

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2,2-dimethyloctan-3-one?
The IUPAC name of 5-iodo-2,2-dimethyloctan-3-one (CID 22934188) is 5-iodo-2,2-dimethyloctan-3-one.
What is the SMILES notation for 5-iodo-2,2-dimethyloctan-3-one?
The canonical SMILES for 5-iodo-2,2-dimethyloctan-3-one is CCCC(I)CC(=O)C(C)(C)C.
What is the InChIKey of 5-iodo-2,2-dimethyloctan-3-one?
The InChIKey is INIJRIZJSTZSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19IO/c1-5-6-8(11)7-9(12)10(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of 5-iodo-2,2-dimethyloctan-3-one?
5-iodo-2,2-dimethyloctan-3-one has a molecular weight of 282.17 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2,2-dimethyloctan-3-one is sourced from PubChem (CID 22934188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).