2-acetyloxypropyl(197Hg)mercury-197;hydrate

C5H11HgO3 — CID 23724952

IUPAC2-acetyloxypropyl(197Hg)mercury-197;hydrate
SMILESCC(=O)OC(C)C[197Hg].O
InChIInChI=1S/C5H9O2.Hg.H2O/c1-4(2)7-5(3)6;;/h4H,1H2,2-3H3;;1H2/i;1-4;
InChIKeyXEYXXNNANYYHGB-MXQXJSJFSA-N
MW316.11 g/mol
LogP0.08
Rot. Bonds2

About 2-acetyloxypropyl(197Hg)mercury-197;hydrate

2-acetyloxypropyl(197Hg)mercury-197;hydrate (PubChem CID 23724952) has the molecular formula C5H11HgO3 and a molecular weight of 316.11 g/mol. Its IUPAC name is 2-acetyloxypropyl(197Hg)mercury-197;hydrate.

Molecular Properties

Compound Name2-acetyloxypropyl(197Hg)mercury-197;hydrate
PubChem CID23724952
Molecular FormulaC5H11HgO3
Molecular Weight316.11 g/mol
Exact Mass316.04
IUPAC Name2-acetyloxypropyl(197Hg)mercury-197;hydrate
SMILESCC(=O)OC(C)C[197Hg].O
InChIInChI=1S/C5H9O2.Hg.H2O/c1-4(2)7-5(3)6;;/h4H,1H2,2-3H3;;1H2/i;1-4;
InChIKeyXEYXXNNANYYHGB-MXQXJSJFSA-N
XLogP0.08
TPSA57.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxypropyl(203Hg)mercury-203
CID 23724955
[(2S)-1-bromopropan-2-yl] acetate
CID 13129281
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
[(2R,4S)-4-hydroxypentan-2-yl] acetate
CID 12014618
1-(2-acetyloxypropylselanyl)propan-2-yl acetate
CID 132988773
1-(2-acetyloxypropyldiazenyl)propan-2-yl acetate
CID 22363633
2-acetyloxypropyl acetate;propan-2-one
CID 159489239
4-hydroxypentan-2-yl acetate;methane
CID 161366769
azane;pentan-2-yl acetate
CID 174372937
4-acetyloxypentanoic acid
CID 14737198
[(2R)-pent-4-en-2-yl] acetate
CID 11040717
butan-2-yl acetate;2-methylpropan-1-ol
CID 158287045

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxypropyl(197Hg)mercury-197;hydrate?
The IUPAC name of 2-acetyloxypropyl(197Hg)mercury-197;hydrate (CID 23724952) is 2-acetyloxypropyl(197Hg)mercury-197;hydrate.
What is the SMILES notation for 2-acetyloxypropyl(197Hg)mercury-197;hydrate?
The canonical SMILES for 2-acetyloxypropyl(197Hg)mercury-197;hydrate is CC(=O)OC(C)C[197Hg].O.
What is the InChIKey of 2-acetyloxypropyl(197Hg)mercury-197;hydrate?
The InChIKey is XEYXXNNANYYHGB-MXQXJSJFSA-N. The full InChI is InChI=1S/C5H9O2.Hg.H2O/c1-4(2)7-5(3)6;;/h4H,1H2,2-3H3;;1H2/i;1-4;.
What are the key properties of 2-acetyloxypropyl(197Hg)mercury-197;hydrate?
2-acetyloxypropyl(197Hg)mercury-197;hydrate has a molecular weight of 316.11 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxypropyl(197Hg)mercury-197;hydrate is sourced from PubChem (CID 23724952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).