2,4,6-triethylbenzoyl iodide

C13H17IO — CID 139959913

IUPAC2,4,6-triethylbenzoyl iodide
SMILESCCc1cc(CC)c(C(=O)I)c(CC)c1
InChIInChI=1S/C13H17IO/c1-4-9-7-10(5-2)12(13(14)15)11(6-3)8-9/h7-8H,4-6H2,1-3H3
InChIKeyBLRXAOSZDRECAM-UHFFFAOYSA-N
MW316.18 g/mol
LogP3.95
Rot. Bonds4

About 2,4,6-triethylbenzoyl iodide

2,4,6-triethylbenzoyl iodide (PubChem CID 139959913) has the molecular formula C13H17IO and a molecular weight of 316.18 g/mol. Its IUPAC name is 2,4,6-triethylbenzoyl iodide.

Molecular Properties

Compound Name2,4,6-triethylbenzoyl iodide
PubChem CID139959913
Molecular FormulaC13H17IO
Molecular Weight316.18 g/mol
Exact Mass316.03
IUPAC Name2,4,6-triethylbenzoyl iodide
SMILESCCc1cc(CC)c(C(=O)I)c(CC)c1
InChIInChI=1S/C13H17IO/c1-4-9-7-10(5-2)12(13(14)15)11(6-3)8-9/h7-8H,4-6H2,1-3H3
InChIKeyBLRXAOSZDRECAM-UHFFFAOYSA-N
XLogP3.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,4,6-triethylbenzoate
CID 12702183
2,5-diethylbenzoyl iodide
CID 139959906
1-(2,4,6-triethylphenyl)prop-2-en-1-one
CID 103522560
[methyl-(2,4,6-triethylbenzoyl)phosphoryl]-(2,4,6-triethylphenyl)methanone
CID 54544995
3-chloro-1-(2,4,6-triethylphenyl)propan-1-one
CID 104645894
2,4-diethyl-N,6-dihydroxybenzamide
CID 45094929
(2,2-dimethylcyclopropyl)-(2,4,6-triethylphenyl)methanone
CID 107000810
4-ethylbenzoyl iodide
CID 89147367
diphenylphosphanyl-(2,4,6-triethylphenyl)methanone
CID 141148656
(2,4,6-triethylphenyl)aluminum(2+)
CID 22768319
S-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate
CID 605137
2-amino-3-(5-ethyl-2,3-dimethylphenyl)propanoic acid
CID 117316222

Frequently Asked Questions

What is the IUPAC name of 2,4,6-triethylbenzoyl iodide?
The IUPAC name of 2,4,6-triethylbenzoyl iodide (CID 139959913) is 2,4,6-triethylbenzoyl iodide.
What is the SMILES notation for 2,4,6-triethylbenzoyl iodide?
The canonical SMILES for 2,4,6-triethylbenzoyl iodide is CCc1cc(CC)c(C(=O)I)c(CC)c1.
What is the InChIKey of 2,4,6-triethylbenzoyl iodide?
The InChIKey is BLRXAOSZDRECAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO/c1-4-9-7-10(5-2)12(13(14)15)11(6-3)8-9/h7-8H,4-6H2,1-3H3.
What are the key properties of 2,4,6-triethylbenzoyl iodide?
2,4,6-triethylbenzoyl iodide has a molecular weight of 316.18 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triethylbenzoyl iodide is sourced from PubChem (CID 139959913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).