3-ethoxy-1-(4-iodophenyl)-3-methylpentan-2-one

C14H19IO2 — CID 116747014

IUPAC3-ethoxy-1-(4-iodophenyl)-3-methylpentan-2-one
SMILESCCOC(C)(CC)C(=O)Cc1ccc(I)cc1
InChIInChI=1S/C14H19IO2/c1-4-14(3,17-5-2)13(16)10-11-6-8-12(15)9-7-11/h6-9H,4-5,10H2,1-3H3
InChIKeyPECWEFKYUJSQLW-UHFFFAOYSA-N
MW346.21 g/mol
LogP3.61
Rot. Bonds6

About 3-ethoxy-1-(4-iodophenyl)-3-methylpentan-2-one

3-ethoxy-1-(4-iodophenyl)-3-methylpentan-2-one (PubChem CID 116747014) has the molecular formula C14H19IO2 and a molecular weight of 346.21 g/mol. Its IUPAC name is 3-ethoxy-1-(4-iodophenyl)-3-methylpentan-2-one.

Molecular Properties

Compound Name3-ethoxy-1-(4-iodophenyl)-3-methylpentan-2-one
PubChem CID116747014
Molecular FormulaC14H19IO2
Molecular Weight346.21 g/mol
Exact Mass346.04
IUPAC Name3-ethoxy-1-(4-iodophenyl)-3-methylpentan-2-one
SMILESCCOC(C)(CC)C(=O)Cc1ccc(I)cc1
InChIInChI=1S/C14H19IO2/c1-4-14(3,17-5-2)13(16)10-11-6-8-12(15)9-7-11/h6-9H,4-5,10H2,1-3H3
InChIKeyPECWEFKYUJSQLW-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 53.61
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

3-ethoxy-3-methyl-1-phenylpentan-2-one
CID 116746963
3-ethoxy-1-(furan-3-yl)-3-methylpentan-2-one
CID 116746851
1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one
CID 105405524
3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one
CID 126982059
3-methoxy-3-methyl-1-phenylpentan-2-one
CID 116746653
1-(2-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one
CID 116746879
1-(4-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one
CID 116747071
3-methoxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 116746756
3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116747050
3-ethoxy-1-(4-iodophenyl)butan-2-one
CID 58079389
2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid
CID 65479075
ethyl (2R)-2-amino-3-(4-iodophenyl)-2-methylpropanoate
CID 131875959

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(4-iodophenyl)-3-methylpentan-2-one?
The IUPAC name of 3-ethoxy-1-(4-iodophenyl)-3-methylpentan-2-one (CID 116747014) is 3-ethoxy-1-(4-iodophenyl)-3-methylpentan-2-one.
What is the SMILES notation for 3-ethoxy-1-(4-iodophenyl)-3-methylpentan-2-one?
The canonical SMILES for 3-ethoxy-1-(4-iodophenyl)-3-methylpentan-2-one is CCOC(C)(CC)C(=O)Cc1ccc(I)cc1.
What is the InChIKey of 3-ethoxy-1-(4-iodophenyl)-3-methylpentan-2-one?
The InChIKey is PECWEFKYUJSQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IO2/c1-4-14(3,17-5-2)13(16)10-11-6-8-12(15)9-7-11/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 3-ethoxy-1-(4-iodophenyl)-3-methylpentan-2-one?
3-ethoxy-1-(4-iodophenyl)-3-methylpentan-2-one has a molecular weight of 346.21 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(4-iodophenyl)-3-methylpentan-2-one is sourced from PubChem (CID 116747014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).