2-(2-acetyloxypropyl)-3-methylbut-2-enedioic acid;zinc

C10H14O6Zn — CID 59038282

IUPAC2-(2-acetyloxypropyl)-3-methylbut-2-enedioic acid;zinc
SMILESCC(=O)OC(C)CC(C(=O)O)=C(C)C(=O)O.[Zn]
InChIInChI=1S/C10H14O6.Zn/c1-5(16-7(3)11)4-8(10(14)15)6(2)9(12)13;/h5H,4H2,1-3H3,(H,12,13)(H,14,15);
InChIKeyCSRUKUKPIYEWRD-UHFFFAOYSA-N
MW295.61 g/mol
LogP0.81
Rot. Bonds5

About 2-(2-acetyloxypropyl)-3-methylbut-2-enedioic acid;zinc

2-(2-acetyloxypropyl)-3-methylbut-2-enedioic acid;zinc (PubChem CID 59038282) has the molecular formula C10H14O6Zn and a molecular weight of 295.61 g/mol. Its IUPAC name is 2-(2-acetyloxypropyl)-3-methylbut-2-enedioic acid;zinc.

Molecular Properties

Compound Name2-(2-acetyloxypropyl)-3-methylbut-2-enedioic acid;zinc
PubChem CID59038282
Molecular FormulaC10H14O6Zn
Molecular Weight295.61 g/mol
Exact Mass294.01
IUPAC Name2-(2-acetyloxypropyl)-3-methylbut-2-enedioic acid;zinc
SMILESCC(=O)OC(C)CC(C(=O)O)=C(C)C(=O)O.[Zn]
InChIInChI=1S/C10H14O6.Zn/c1-5(16-7(3)11)4-8(10(14)15)6(2)9(12)13;/h5H,4H2,1-3H3,(H,12,13)(H,14,15);
InChIKeyCSRUKUKPIYEWRD-UHFFFAOYSA-N
XLogP0.81
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.61
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-formylpent-4-en-2-yl acetate
CID 18991520
[(2R)-4-methylsulfanyl-4-oxobutan-2-yl] acetate
CID 102040345
[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] acetate
CID 11288623
(5-methoxy-4-oxopentan-2-yl) acetate
CID 173436790
[(2R)-4-oxo-4-phenylbutan-2-yl] acetate
CID 71440942
2-acetyloxypropyl(203Hg)mercury-203
CID 23724955
[(2S)-1-bromopropan-2-yl] acetate
CID 13129281
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
4-acetyloxypentanoic acid
CID 14737198
4-acetyloxy-2-methylpentanoic acid
CID 172684875
2-acetyloxypropyl(197Hg)mercury-197;hydrate
CID 23724952
[(2R,4S)-4-hydroxypentan-2-yl] acetate
CID 12014618

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxypropyl)-3-methylbut-2-enedioic acid;zinc?
The IUPAC name of 2-(2-acetyloxypropyl)-3-methylbut-2-enedioic acid;zinc (CID 59038282) is 2-(2-acetyloxypropyl)-3-methylbut-2-enedioic acid;zinc.
What is the SMILES notation for 2-(2-acetyloxypropyl)-3-methylbut-2-enedioic acid;zinc?
The canonical SMILES for 2-(2-acetyloxypropyl)-3-methylbut-2-enedioic acid;zinc is CC(=O)OC(C)CC(C(=O)O)=C(C)C(=O)O.[Zn].
What is the InChIKey of 2-(2-acetyloxypropyl)-3-methylbut-2-enedioic acid;zinc?
The InChIKey is CSRUKUKPIYEWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6.Zn/c1-5(16-7(3)11)4-8(10(14)15)6(2)9(12)13;/h5H,4H2,1-3H3,(H,12,13)(H,14,15);.
What are the key properties of 2-(2-acetyloxypropyl)-3-methylbut-2-enedioic acid;zinc?
2-(2-acetyloxypropyl)-3-methylbut-2-enedioic acid;zinc has a molecular weight of 295.61 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxypropyl)-3-methylbut-2-enedioic acid;zinc is sourced from PubChem (CID 59038282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).