ethyl 2-iodooxybutanoate

C6H11IO3 — CID 90378528

IUPACethyl 2-iodooxybutanoate
SMILESCCOC(=O)C(CC)OI
InChIInChI=1S/C6H11IO3/c1-3-5(10-7)6(8)9-4-2/h5H,3-4H2,1-2H3
InChIKeyJNVAJSCOJOMZAQ-UHFFFAOYSA-N
MW258.05 g/mol
LogP1.69
Rot. Bonds4

About ethyl 2-iodooxybutanoate

ethyl 2-iodooxybutanoate (PubChem CID 90378528) has the molecular formula C6H11IO3 and a molecular weight of 258.05 g/mol. Its IUPAC name is ethyl 2-iodooxybutanoate.

Molecular Properties

Compound Nameethyl 2-iodooxybutanoate
PubChem CID90378528
Molecular FormulaC6H11IO3
Molecular Weight258.05 g/mol
Exact Mass257.98
IUPAC Nameethyl 2-iodooxybutanoate
SMILESCCOC(=O)C(CC)OI
InChIInChI=1S/C6H11IO3/c1-3-5(10-7)6(8)9-4-2/h5H,3-4H2,1-2H3
InChIKeyJNVAJSCOJOMZAQ-UHFFFAOYSA-N
XLogP1.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.05
LogP ≤ 51.69
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 2-methoxybutanoate
CID 59767959
ethyl 2-(3,3-dimethylbutoxy)butanoate
CID 66232205
ethyl 2-(3-methoxypropoxy)butanoate
CID 64661459
ethyl 2-(2,3-dihydroxypropoxy)butanoate
CID 174629792
ethyl 2-[3-(aminomethyl)pentan-3-yloxy]butanoate
CID 65051300
diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate
CID 134885080
diethyl 2-(iodomethyl)propanedioate
CID 71339629
ethyl 2-hydroxybutanoate
CID 521365
ethyl 2-ethylbutanoate;λ2-stannane
CID 175348208
ethyl 3-hydroxy-2-methoxypropanoate
CID 152667160
ethyl 2-(4-methylphenoxy)butanoate
CID 64662052
diethyl 2-(2-methylbutanoyl)propanedioate
CID 55230175

Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodooxybutanoate?
The IUPAC name of ethyl 2-iodooxybutanoate (CID 90378528) is ethyl 2-iodooxybutanoate.
What is the SMILES notation for ethyl 2-iodooxybutanoate?
The canonical SMILES for ethyl 2-iodooxybutanoate is CCOC(=O)C(CC)OI.
What is the InChIKey of ethyl 2-iodooxybutanoate?
The InChIKey is JNVAJSCOJOMZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11IO3/c1-3-5(10-7)6(8)9-4-2/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-iodooxybutanoate?
ethyl 2-iodooxybutanoate has a molecular weight of 258.05 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodooxybutanoate is sourced from PubChem (CID 90378528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).