methyl 3-acetyloxy-2-iodopropanoate

C6H9IO4 — CID 86690416

IUPACmethyl 3-acetyloxy-2-iodopropanoate
SMILESCOC(=O)C(I)COC(C)=O
InChIInChI=1S/C6H9IO4/c1-4(8)11-3-5(7)6(9)10-2/h5H,3H2,1-2H3
InChIKeyRFLQKTWNGDHUCO-UHFFFAOYSA-N
MW272.04 g/mol
LogP0.53
Rot. Bonds3

About methyl 3-acetyloxy-2-iodopropanoate

methyl 3-acetyloxy-2-iodopropanoate (PubChem CID 86690416) has the molecular formula C6H9IO4 and a molecular weight of 272.04 g/mol. Its IUPAC name is methyl 3-acetyloxy-2-iodopropanoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-2-iodopropanoate
PubChem CID86690416
Molecular FormulaC6H9IO4
Molecular Weight272.04 g/mol
Exact Mass271.95
IUPAC Namemethyl 3-acetyloxy-2-iodopropanoate
SMILESCOC(=O)C(I)COC(C)=O
InChIInChI=1S/C6H9IO4/c1-4(8)11-3-5(7)6(9)10-2/h5H,3H2,1-2H3
InChIKeyRFLQKTWNGDHUCO-UHFFFAOYSA-N
XLogP0.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.04
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,4,4-triiodobutanoate
CID 13086506
(2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid
CID 71407923
methyl 2-acetamido-3-acetyloxypropanoate
CID 538243
methyl (2R,4R)-2,4,5-triacetyloxypentanoate
CID 11119804
(5-acetyloxy-2,4-dimethylpentyl) acetate
CID 22951898
[(2R,4R)-5-acetyloxy-2,4-dimethylpentyl] acetate
CID 10680239
2-methylpropyl acetate;hydrate
CID 86585368
[(2R,3R)-3-hydroxy-2-iodopentyl] acetate
CID 134992764
[2-(acetyloxymethyl)-4-hydroxybutyl] acetate
CID 10176610
[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
2-chloropropyl acetate
CID 527885
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-2-iodopropanoate?
The IUPAC name of methyl 3-acetyloxy-2-iodopropanoate (CID 86690416) is methyl 3-acetyloxy-2-iodopropanoate.
What is the SMILES notation for methyl 3-acetyloxy-2-iodopropanoate?
The canonical SMILES for methyl 3-acetyloxy-2-iodopropanoate is COC(=O)C(I)COC(C)=O.
What is the InChIKey of methyl 3-acetyloxy-2-iodopropanoate?
The InChIKey is RFLQKTWNGDHUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IO4/c1-4(8)11-3-5(7)6(9)10-2/h5H,3H2,1-2H3.
What are the key properties of methyl 3-acetyloxy-2-iodopropanoate?
methyl 3-acetyloxy-2-iodopropanoate has a molecular weight of 272.04 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-2-iodopropanoate is sourced from PubChem (CID 86690416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).