2-ethyl-1-(4-iodophenyl)butan-1-one

C12H15IO — CID 43160317

IUPAC2-ethyl-1-(4-iodophenyl)butan-1-one
SMILESCCC(CC)C(=O)c1ccc(I)cc1
InChIInChI=1S/C12H15IO/c1-3-9(4-2)12(14)10-5-7-11(13)8-6-10/h5-9H,3-4H2,1-2H3
InChIKeyNXIQBFOAGDJSTK-UHFFFAOYSA-N
MW302.15 g/mol
LogP3.91
Rot. Bonds4

About 2-ethyl-1-(4-iodophenyl)butan-1-one

2-ethyl-1-(4-iodophenyl)butan-1-one (PubChem CID 43160317) has the molecular formula C12H15IO and a molecular weight of 302.15 g/mol. Its IUPAC name is 2-ethyl-1-(4-iodophenyl)butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-(4-iodophenyl)butan-1-one
PubChem CID43160317
Molecular FormulaC12H15IO
Molecular Weight302.15 g/mol
Exact Mass302.02
IUPAC Name2-ethyl-1-(4-iodophenyl)butan-1-one
SMILESCCC(CC)C(=O)c1ccc(I)cc1
InChIInChI=1S/C12H15IO/c1-3-9(4-2)12(14)10-5-7-11(13)8-6-10/h5-9H,3-4H2,1-2H3
InChIKeyNXIQBFOAGDJSTK-UHFFFAOYSA-N
XLogP3.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 53.91
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

2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one
CID 82165003
N-[4-(2-ethylbutanoyl)phenyl]ethanesulfonamide
CID 43161166
1-(4-iodophenyl)-2-phenylbutan-1-one
CID 11772471
2-[4-(2-ethylbutanoyl)phenyl]acetamide
CID 134539178
2-ethyl-1-(4-hexylphenyl)butan-1-one
CID 146007076
2-ethyl-N-(4-iodophenyl)butanamide
CID 835344
3-(4-chlorobenzoyl)pentanoic acid
CID 174540259
1-(4-fluorophenyl)-2-(methylaminomethyl)butan-1-one
CID 116923852
1-(4-iodophenyl)butane-1,2-dione
CID 69189379
4-iodobenzoic acid;nickel
CID 54603201
2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one
CID 116575155
1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one
CID 115785666

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(4-iodophenyl)butan-1-one?
The IUPAC name of 2-ethyl-1-(4-iodophenyl)butan-1-one (CID 43160317) is 2-ethyl-1-(4-iodophenyl)butan-1-one.
What is the SMILES notation for 2-ethyl-1-(4-iodophenyl)butan-1-one?
The canonical SMILES for 2-ethyl-1-(4-iodophenyl)butan-1-one is CCC(CC)C(=O)c1ccc(I)cc1.
What is the InChIKey of 2-ethyl-1-(4-iodophenyl)butan-1-one?
The InChIKey is NXIQBFOAGDJSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO/c1-3-9(4-2)12(14)10-5-7-11(13)8-6-10/h5-9H,3-4H2,1-2H3.
What are the key properties of 2-ethyl-1-(4-iodophenyl)butan-1-one?
2-ethyl-1-(4-iodophenyl)butan-1-one has a molecular weight of 302.15 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(4-iodophenyl)butan-1-one is sourced from PubChem (CID 43160317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).