(3-iodo-2-oxopropyl) acetate

C5H7IO3 — CID 54597592

IUPAC(3-iodo-2-oxopropyl) acetate
SMILESCC(=O)OCC(=O)CI
InChIInChI=1S/C5H7IO3/c1-4(7)9-3-5(8)2-6/h2-3H2,1H3
InChIKeyLPNHMAMFLUVJMO-UHFFFAOYSA-N
MW242.01 g/mol
LogP0.55
Rot. Bonds3

About (3-iodo-2-oxopropyl) acetate

(3-iodo-2-oxopropyl) acetate (PubChem CID 54597592) has the molecular formula C5H7IO3 and a molecular weight of 242.01 g/mol. Its IUPAC name is (3-iodo-2-oxopropyl) acetate.

Molecular Properties

Compound Name(3-iodo-2-oxopropyl) acetate
PubChem CID54597592
Molecular FormulaC5H7IO3
Molecular Weight242.01 g/mol
Exact Mass241.94
IUPAC Name(3-iodo-2-oxopropyl) acetate
SMILESCC(=O)OCC(=O)CI
InChIInChI=1S/C5H7IO3/c1-4(7)9-3-5(8)2-6/h2-3H2,1H3
InChIKeyLPNHMAMFLUVJMO-UHFFFAOYSA-N
XLogP0.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.01
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-2-oxopropyl) acetate
CID 22165502
methanol;2-oxopropyl acetate
CID 174729097
2-oxopropyl acetate;bis(vanadium)
CID 175077929
(4-acetyloxy-2,3-dioxobutyl) acetate
CID 10679601
bis(2-acetyloxyacetic acid);palladium
CID 156697217
[2-(iodoamino)-2-oxoethyl] acetate
CID 153083869
5-(2-acetyloxyacetyl)oxy-4-oxopentanoic acid
CID 159000531
bis(2-oxopropyl acetate);bis(propan-1-olate);titanium(2+)
CID 160735556
(2,2-dichloro-3-iodopropyl) acetate
CID 146618168
[4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate
CID 54165995
2-methylpropyl 4-acetyloxy-3-oxobutanoate
CID 139980601
(4-chloro-2-methylidenebutyl) acetate
CID 121433426

Frequently Asked Questions

What is the IUPAC name of (3-iodo-2-oxopropyl) acetate?
The IUPAC name of (3-iodo-2-oxopropyl) acetate (CID 54597592) is (3-iodo-2-oxopropyl) acetate.
What is the SMILES notation for (3-iodo-2-oxopropyl) acetate?
The canonical SMILES for (3-iodo-2-oxopropyl) acetate is CC(=O)OCC(=O)CI.
What is the InChIKey of (3-iodo-2-oxopropyl) acetate?
The InChIKey is LPNHMAMFLUVJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7IO3/c1-4(7)9-3-5(8)2-6/h2-3H2,1H3.
What are the key properties of (3-iodo-2-oxopropyl) acetate?
(3-iodo-2-oxopropyl) acetate has a molecular weight of 242.01 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodo-2-oxopropyl) acetate is sourced from PubChem (CID 54597592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).