[acetyloxy(iodo)methyl] acetate

C5H7IO4 — CID 134892476

IUPAC[acetyloxy(iodo)methyl] acetate
SMILESCC(=O)OC(I)OC(C)=O
InChIInChI=1S/C5H7IO4/c1-3(7)9-5(6)10-4(2)8/h5H,1-2H3
InChIKeySPFHCEFMSZYWPB-UHFFFAOYSA-N
MW258.01 g/mol
LogP0.83
Rot. Bonds2

About [acetyloxy(iodo)methyl] acetate

[acetyloxy(iodo)methyl] acetate (PubChem CID 134892476) has the molecular formula C5H7IO4 and a molecular weight of 258.01 g/mol. Its IUPAC name is [acetyloxy(iodo)methyl] acetate.

Molecular Properties

Compound Name[acetyloxy(iodo)methyl] acetate
PubChem CID134892476
Molecular FormulaC5H7IO4
Molecular Weight258.01 g/mol
Exact Mass257.94
IUPAC Name[acetyloxy(iodo)methyl] acetate
SMILESCC(=O)OC(I)OC(C)=O
InChIInChI=1S/C5H7IO4/c1-3(7)9-5(6)10-4(2)8/h5H,1-2H3
InChIKeySPFHCEFMSZYWPB-UHFFFAOYSA-N
XLogP0.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.01
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy(iodo)methyl] acetate?
The IUPAC name of [acetyloxy(iodo)methyl] acetate (CID 134892476) is [acetyloxy(iodo)methyl] acetate.
What is the SMILES notation for [acetyloxy(iodo)methyl] acetate?
The canonical SMILES for [acetyloxy(iodo)methyl] acetate is CC(=O)OC(I)OC(C)=O.
What is the InChIKey of [acetyloxy(iodo)methyl] acetate?
The InChIKey is SPFHCEFMSZYWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7IO4/c1-3(7)9-5(6)10-4(2)8/h5H,1-2H3.
What are the key properties of [acetyloxy(iodo)methyl] acetate?
[acetyloxy(iodo)methyl] acetate has a molecular weight of 258.01 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(iodo)methyl] acetate is sourced from PubChem (CID 134892476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).