ethyl 4-iodobutanoate

C6H11IO2 — CID 10890062

IUPACethyl 4-iodobutanoate
SMILESCCOC(=O)CCCI
InChIInChI=1S/C6H11IO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3
InChIKeyRLZFVPPGVAHZPE-UHFFFAOYSA-N
MW242.06 g/mol
LogP1.76
Rot. Bonds4

About ethyl 4-iodobutanoate

ethyl 4-iodobutanoate (PubChem CID 10890062) has the molecular formula C6H11IO2 and a molecular weight of 242.06 g/mol. Its IUPAC name is ethyl 4-iodobutanoate.

Molecular Properties

Compound Nameethyl 4-iodobutanoate
PubChem CID10890062
Molecular FormulaC6H11IO2
Molecular Weight242.06 g/mol
Exact Mass241.98
IUPAC Nameethyl 4-iodobutanoate
SMILESCCOC(=O)CCCI
InChIInChI=1S/C6H11IO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3
InChIKeyRLZFVPPGVAHZPE-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.06
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-iodobutanoate?
The IUPAC name of ethyl 4-iodobutanoate (CID 10890062) is ethyl 4-iodobutanoate.
What is the SMILES notation for ethyl 4-iodobutanoate?
The canonical SMILES for ethyl 4-iodobutanoate is CCOC(=O)CCCI.
What is the InChIKey of ethyl 4-iodobutanoate?
The InChIKey is RLZFVPPGVAHZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11IO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3.
What are the key properties of ethyl 4-iodobutanoate?
ethyl 4-iodobutanoate has a molecular weight of 242.06 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-iodobutanoate is sourced from PubChem (CID 10890062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).