ethyl 2-[4-acetyloxy-5-(iodomethyl)oxolan-2-yl]acetate

C11H17IO5 — CID 129054214

IUPACethyl 2-[4-acetyloxy-5-(iodomethyl)oxolan-2-yl]acetate
SMILESCCOC(=O)CC1CC(OC(C)=O)C(CI)O1
InChIInChI=1S/C11H17IO5/c1-3-15-11(14)5-8-4-9(16-7(2)13)10(6-12)17-8/h8-10H,3-6H2,1-2H3
InChIKeyJNKQMJDBHIOUFN-UHFFFAOYSA-N
MW356.16 g/mol
LogP1.46
Rot. Bonds5

About ethyl 2-[4-acetyloxy-5-(iodomethyl)oxolan-2-yl]acetate

ethyl 2-[4-acetyloxy-5-(iodomethyl)oxolan-2-yl]acetate (PubChem CID 129054214) has the molecular formula C11H17IO5 and a molecular weight of 356.16 g/mol. Its IUPAC name is ethyl 2-[4-acetyloxy-5-(iodomethyl)oxolan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-acetyloxy-5-(iodomethyl)oxolan-2-yl]acetate
PubChem CID129054214
Molecular FormulaC11H17IO5
Molecular Weight356.16 g/mol
Exact Mass356.01
IUPAC Nameethyl 2-[4-acetyloxy-5-(iodomethyl)oxolan-2-yl]acetate
SMILESCCOC(=O)CC1CC(OC(C)=O)C(CI)O1
InChIInChI=1S/C11H17IO5/c1-3-15-11(14)5-8-4-9(16-7(2)13)10(6-12)17-8/h8-10H,3-6H2,1-2H3
InChIKeyJNKQMJDBHIOUFN-UHFFFAOYSA-N
XLogP1.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-acetyloxy-5-(iodomethyl)oxolan-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-acetyloxy-5-(iodomethyl)oxolan-2-yl]acetate?
The IUPAC name of ethyl 2-[4-acetyloxy-5-(iodomethyl)oxolan-2-yl]acetate (CID 129054214) is ethyl 2-[4-acetyloxy-5-(iodomethyl)oxolan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-acetyloxy-5-(iodomethyl)oxolan-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-acetyloxy-5-(iodomethyl)oxolan-2-yl]acetate is CCOC(=O)CC1CC(OC(C)=O)C(CI)O1.
What is the InChIKey of ethyl 2-[4-acetyloxy-5-(iodomethyl)oxolan-2-yl]acetate?
The InChIKey is JNKQMJDBHIOUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IO5/c1-3-15-11(14)5-8-4-9(16-7(2)13)10(6-12)17-8/h8-10H,3-6H2,1-2H3.
What are the key properties of ethyl 2-[4-acetyloxy-5-(iodomethyl)oxolan-2-yl]acetate?
ethyl 2-[4-acetyloxy-5-(iodomethyl)oxolan-2-yl]acetate has a molecular weight of 356.16 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-acetyloxy-5-(iodomethyl)oxolan-2-yl]acetate is sourced from PubChem (CID 129054214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).