ethanol;(3-methyl-2,4-dioxopentan-3-yl) acetate

C10H18O5 — CID 88995879

IUPACethanol;(3-methyl-2,4-dioxopentan-3-yl) acetate
SMILESCC(=O)OC(C)(C(C)=O)C(C)=O.CCO
InChIInChI=1S/C8H12O4.C2H6O/c1-5(9)8(4,6(2)10)12-7(3)11;1-2-3/h1-4H3;3H,2H2,1H3
InChIKeyHPFBSCYSCUFWDF-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.48
Rot. Bonds3

About ethanol;(3-methyl-2,4-dioxopentan-3-yl) acetate

ethanol;(3-methyl-2,4-dioxopentan-3-yl) acetate (PubChem CID 88995879) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is ethanol;(3-methyl-2,4-dioxopentan-3-yl) acetate.

Molecular Properties

Compound Nameethanol;(3-methyl-2,4-dioxopentan-3-yl) acetate
PubChem CID88995879
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Nameethanol;(3-methyl-2,4-dioxopentan-3-yl) acetate
SMILESCC(=O)OC(C)(C(C)=O)C(C)=O.CCO
InChIInChI=1S/C8H12O4.C2H6O/c1-5(9)8(4,6(2)10)12-7(3)11;1-2-3/h1-4H3;3H,2H2,1H3
InChIKeyHPFBSCYSCUFWDF-UHFFFAOYSA-N
XLogP0.48
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-acetyloxy-2-methylpropanedioate
CID 14271792
dimethyl 2-acetyloxy-2-methylpropanedioate
CID 87273644
1,2-dihydroxypropan-2-yl acetate
CID 19969270
tert-butyl acetate
CID 159704758
(2-ethoxy-3-methylbutan-2-yl) acetate
CID 141070948
[2-methyl-1,3-bis(methylsulfanyl)-1,3-dioxopropan-2-yl] acetate
CID 101392799
4-methylheptan-4-yl acetate
CID 58165665
2-ethoxypropan-2-yl acetate
CID 19889183
tert-butyl acetate;iron
CID 174907269
sodium tert-butyl acetate
CID 22391906
2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate
CID 6436690
(3-ethyl-4,4,5,5-tetramethylhexan-3-yl) acetate
CID 143331495

Frequently Asked Questions

What is the IUPAC name of ethanol;(3-methyl-2,4-dioxopentan-3-yl) acetate?
The IUPAC name of ethanol;(3-methyl-2,4-dioxopentan-3-yl) acetate (CID 88995879) is ethanol;(3-methyl-2,4-dioxopentan-3-yl) acetate.
What is the SMILES notation for ethanol;(3-methyl-2,4-dioxopentan-3-yl) acetate?
The canonical SMILES for ethanol;(3-methyl-2,4-dioxopentan-3-yl) acetate is CC(=O)OC(C)(C(C)=O)C(C)=O.CCO.
What is the InChIKey of ethanol;(3-methyl-2,4-dioxopentan-3-yl) acetate?
The InChIKey is HPFBSCYSCUFWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C2H6O/c1-5(9)8(4,6(2)10)12-7(3)11;1-2-3/h1-4H3;3H,2H2,1H3.
What are the key properties of ethanol;(3-methyl-2,4-dioxopentan-3-yl) acetate?
ethanol;(3-methyl-2,4-dioxopentan-3-yl) acetate has a molecular weight of 218.25 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;(3-methyl-2,4-dioxopentan-3-yl) acetate is sourced from PubChem (CID 88995879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).