dipotassium;ethanone;bis(2-iodoethanone);propane

C9H13I2K2O3-3 — CID 59965038

IUPACdipotassium;ethanone;bis(2-iodoethanone);propane
SMILESC[C-]=O.O=[C-]CI.O=[C-]CI.[CH2-]C[CH2-].[K+].[K+]
InChIInChI=1S/C3H6.2C2H2IO.C2H3O.2K/c1-3-2;2*3-1-2-4;1-2-3;;/h1-3H2;2*1H2;1H3;;/q-2;3*-1;2*+1
InChIKeyYXCUFIUSXUJMMR-UHFFFAOYSA-N
MW501.20 g/mol
LogP-3.77
Rot. Bonds2

About dipotassium;ethanone;bis(2-iodoethanone);propane

dipotassium;ethanone;bis(2-iodoethanone);propane (PubChem CID 59965038) has the molecular formula C9H13I2K2O3-3 and a molecular weight of 501.20 g/mol. Its IUPAC name is dipotassium;ethanone;bis(2-iodoethanone);propane.

Molecular Properties

Compound Namedipotassium;ethanone;bis(2-iodoethanone);propane
PubChem CID59965038
Molecular FormulaC9H13I2K2O3-3
Molecular Weight501.20 g/mol
Exact Mass500.82
IUPAC Namedipotassium;ethanone;bis(2-iodoethanone);propane
SMILESC[C-]=O.O=[C-]CI.O=[C-]CI.[CH2-]C[CH2-].[K+].[K+]
InChIInChI=1S/C3H6.2C2H2IO.C2H3O.2K/c1-3-2;2*3-1-2-4;1-2-3;;/h1-3H2;2*1H2;1H3;;/q-2;3*-1;2*+1
InChIKeyYXCUFIUSXUJMMR-UHFFFAOYSA-N
XLogP-3.77
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.20
LogP ≤ 5-3.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tripotassium;carbanide;ethane;ethanone;propan-1-one
CID 59965042
chromium(3+);ethane;ethanone
CID 174976009
ethane;ethanone;palladium
CID 88825690
butane;ethanone;tungsten;yttrium
CID 158462675
ethanone;lanthanum(3+)
CID 177438254
ethanone;zirconium
CID 158854782
ethanone;titanium
CID 71775225
ethanone;manganese(2+)
CID 23617191
ethanone;ruthenium(1+);hydrate
CID 158242584
ethanone;bis(rhodium(2+));hydrate
CID 11090502
ethanone;zirconium;tetrahydrochloride
CID 174366776
ethanone;oxozinc
CID 58527707

Frequently Asked Questions

What is the IUPAC name of dipotassium;ethanone;bis(2-iodoethanone);propane?
The IUPAC name of dipotassium;ethanone;bis(2-iodoethanone);propane (CID 59965038) is dipotassium;ethanone;bis(2-iodoethanone);propane.
What is the SMILES notation for dipotassium;ethanone;bis(2-iodoethanone);propane?
The canonical SMILES for dipotassium;ethanone;bis(2-iodoethanone);propane is C[C-]=O.O=[C-]CI.O=[C-]CI.[CH2-]C[CH2-].[K+].[K+].
What is the InChIKey of dipotassium;ethanone;bis(2-iodoethanone);propane?
The InChIKey is YXCUFIUSXUJMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6.2C2H2IO.C2H3O.2K/c1-3-2;2*3-1-2-4;1-2-3;;/h1-3H2;2*1H2;1H3;;/q-2;3*-1;2*+1.
What are the key properties of dipotassium;ethanone;bis(2-iodoethanone);propane?
dipotassium;ethanone;bis(2-iodoethanone);propane has a molecular weight of 501.20 g/mol, XLogP of -3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;ethanone;bis(2-iodoethanone);propane is sourced from PubChem (CID 59965038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).