propyl 3-iodopropanoate

C6H11IO2 — CID 21163187

IUPACpropyl 3-iodopropanoate
SMILESCCCOC(=O)CCI
InChIInChI=1S/C6H11IO2/c1-2-5-9-6(8)3-4-7/h2-5H2,1H3
InChIKeyCNTHQHNTVHYYJW-UHFFFAOYSA-N
MW242.06 g/mol
LogP1.76
Rot. Bonds4

About propyl 3-iodopropanoate

propyl 3-iodopropanoate (PubChem CID 21163187) has the molecular formula C6H11IO2 and a molecular weight of 242.06 g/mol. Its IUPAC name is propyl 3-iodopropanoate.

Molecular Properties

Compound Namepropyl 3-iodopropanoate
PubChem CID21163187
Molecular FormulaC6H11IO2
Molecular Weight242.06 g/mol
Exact Mass241.98
IUPAC Namepropyl 3-iodopropanoate
SMILESCCCOC(=O)CCI
InChIInChI=1S/C6H11IO2/c1-2-5-9-6(8)3-4-7/h2-5H2,1H3
InChIKeyCNTHQHNTVHYYJW-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 propyl 3-iodopropanoate?
The IUPAC name of propyl 3-iodopropanoate (CID 21163187) is propyl 3-iodopropanoate.
What is the SMILES notation for propyl 3-iodopropanoate?
The canonical SMILES for propyl 3-iodopropanoate is CCCOC(=O)CCI.
What is the InChIKey of propyl 3-iodopropanoate?
The InChIKey is CNTHQHNTVHYYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11IO2/c1-2-5-9-6(8)3-4-7/h2-5H2,1H3.
What are the key properties of propyl 3-iodopropanoate?
propyl 3-iodopropanoate 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 propyl 3-iodopropanoate is sourced from PubChem (CID 21163187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).