ethyl 5-(3-iodophenyl)-5-oxopentanoate

C13H15IO3 — CID 24727494

IUPACethyl 5-(3-iodophenyl)-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1cccc(I)c1
InChIInChI=1S/C13H15IO3/c1-2-17-13(16)8-4-7-12(15)10-5-3-6-11(14)9-10/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyAIMPCFFBRCPIFY-UHFFFAOYSA-N
MW346.16 g/mol
LogP3.21
Rot. Bonds6

About ethyl 5-(3-iodophenyl)-5-oxopentanoate

ethyl 5-(3-iodophenyl)-5-oxopentanoate (PubChem CID 24727494) has the molecular formula C13H15IO3 and a molecular weight of 346.16 g/mol. Its IUPAC name is ethyl 5-(3-iodophenyl)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(3-iodophenyl)-5-oxopentanoate
PubChem CID24727494
Molecular FormulaC13H15IO3
Molecular Weight346.16 g/mol
Exact Mass346.01
IUPAC Nameethyl 5-(3-iodophenyl)-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1cccc(I)c1
InChIInChI=1S/C13H15IO3/c1-2-17-13(16)8-4-7-12(15)10-5-3-6-11(14)9-10/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyAIMPCFFBRCPIFY-UHFFFAOYSA-N
XLogP3.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(3-methylphenyl)-6-oxohexanoate
CID 24727324
ethyl 5-[3-(dimethylamino)phenyl]-5-oxopentanoate
CID 24727630
1-(3-iodophenyl)-5-methylhexan-1-one
CID 115795463
ethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate
CID 132991348
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate
CID 157064141
ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate
CID 54397227
ethyl 5-(4-ethoxyphenyl)-5-oxopentanoate
CID 24727563
ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate
CID 146005764
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327
ethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate
CID 24727479
ethyl 5-phenylhex-5-enoate
CID 146276439

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-iodophenyl)-5-oxopentanoate?
The IUPAC name of ethyl 5-(3-iodophenyl)-5-oxopentanoate (CID 24727494) is ethyl 5-(3-iodophenyl)-5-oxopentanoate.
What is the SMILES notation for ethyl 5-(3-iodophenyl)-5-oxopentanoate?
The canonical SMILES for ethyl 5-(3-iodophenyl)-5-oxopentanoate is CCOC(=O)CCCC(=O)c1cccc(I)c1.
What is the InChIKey of ethyl 5-(3-iodophenyl)-5-oxopentanoate?
The InChIKey is AIMPCFFBRCPIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO3/c1-2-17-13(16)8-4-7-12(15)10-5-3-6-11(14)9-10/h3,5-6,9H,2,4,7-8H2,1H3.
What are the key properties of ethyl 5-(3-iodophenyl)-5-oxopentanoate?
ethyl 5-(3-iodophenyl)-5-oxopentanoate has a molecular weight of 346.16 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-iodophenyl)-5-oxopentanoate is sourced from PubChem (CID 24727494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).