1-(4-iodophenoxy)-3,3-dimethylbutan-2-one

C12H15IO2 — CID 60626826

IUPAC1-(4-iodophenoxy)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C12H15IO2/c1-12(2,3)11(14)8-15-10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3
InChIKeyLKZMEMNJNZZNCR-UHFFFAOYSA-N
MW318.15 g/mol
LogP3.29
Rot. Bonds3

About 1-(4-iodophenoxy)-3,3-dimethylbutan-2-one

1-(4-iodophenoxy)-3,3-dimethylbutan-2-one (PubChem CID 60626826) has the molecular formula C12H15IO2 and a molecular weight of 318.15 g/mol. Its IUPAC name is 1-(4-iodophenoxy)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(4-iodophenoxy)-3,3-dimethylbutan-2-one
PubChem CID60626826
Molecular FormulaC12H15IO2
Molecular Weight318.15 g/mol
Exact Mass318.01
IUPAC Name1-(4-iodophenoxy)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C12H15IO2/c1-12(2,3)11(14)8-15-10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3
InChIKeyLKZMEMNJNZZNCR-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenoxy)-3,3-dimethylbutan-2-one
CID 43411658
1-[4-(4-iodophenyl)phenoxy]propan-2-one
CID 60624034
3-(4-iodophenoxy)-2,2-dimethylpropanoic acid
CID 79622093
methyl 2-[[2-(4-iodophenoxy)acetyl]amino]acetate
CID 47102294
1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one
CID 62784864
4-(4-iodophenoxy)-3-methylbut-2-enoic acid
CID 77005580
1-(2,1,3-benzoxadiazol-5-yloxy)-3,3-dimethylbutan-2-one
CID 545372
3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one
CID 22360149
N-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-iodophenoxy)acetamide
CID 55976047
6-(4-iodophenoxy)-2,2-dimethylhexanoic acid
CID 106714309
tert-butyl (4-iodophenyl) carbonate
CID 22345872
tert-butyl 4-(4-iodophenoxy)-3,3-dimethylbutanoate
CID 160986257

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenoxy)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(4-iodophenoxy)-3,3-dimethylbutan-2-one (CID 60626826) is 1-(4-iodophenoxy)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(4-iodophenoxy)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(4-iodophenoxy)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)COc1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenoxy)-3,3-dimethylbutan-2-one?
The InChIKey is LKZMEMNJNZZNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO2/c1-12(2,3)11(14)8-15-10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3.
What are the key properties of 1-(4-iodophenoxy)-3,3-dimethylbutan-2-one?
1-(4-iodophenoxy)-3,3-dimethylbutan-2-one has a molecular weight of 318.15 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenoxy)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 60626826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).