ethyl 3-iodobutanoate

C6H11IO2 — CID 11770600

IUPACethyl 3-iodobutanoate
SMILESCCOC(=O)CC(C)I
InChIInChI=1S/C6H11IO2/c1-3-9-6(8)4-5(2)7/h5H,3-4H2,1-2H3
InChIKeySWFYWWCVNZRJMK-UHFFFAOYSA-N
MW242.06 g/mol
LogP1.76
Rot. Bonds3

About ethyl 3-iodobutanoate

ethyl 3-iodobutanoate (PubChem CID 11770600) has the molecular formula C6H11IO2 and a molecular weight of 242.06 g/mol. Its IUPAC name is ethyl 3-iodobutanoate.

Molecular Properties

Compound Nameethyl 3-iodobutanoate
PubChem CID11770600
Molecular FormulaC6H11IO2
Molecular Weight242.06 g/mol
Exact Mass241.98
IUPAC Nameethyl 3-iodobutanoate
SMILESCCOC(=O)CC(C)I
InChIInChI=1S/C6H11IO2/c1-3-9-6(8)4-5(2)7/h5H,3-4H2,1-2H3
InChIKeySWFYWWCVNZRJMK-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 3-iodobutanoate?
The IUPAC name of ethyl 3-iodobutanoate (CID 11770600) is ethyl 3-iodobutanoate.
What is the SMILES notation for ethyl 3-iodobutanoate?
The canonical SMILES for ethyl 3-iodobutanoate is CCOC(=O)CC(C)I.
What is the InChIKey of ethyl 3-iodobutanoate?
The InChIKey is SWFYWWCVNZRJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11IO2/c1-3-9-6(8)4-5(2)7/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 3-iodobutanoate?
ethyl 3-iodobutanoate has a molecular weight of 242.06 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodobutanoate is sourced from PubChem (CID 11770600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).