1-(2-methyl-3,5-dioxocyclopentyl)propan-2-yl acetate

C11H16O4 — CID 21137989

IUPAC1-(2-methyl-3,5-dioxocyclopentyl)propan-2-yl acetate
SMILESCC(=O)OC(C)CC1C(=O)CC(=O)C1C
InChIInChI=1S/C11H16O4/c1-6(15-8(3)12)4-9-7(2)10(13)5-11(9)14/h6-7,9H,4-5H2,1-3H3
InChIKeyXNEHJSVFZGIRSF-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.12
Rot. Bonds3

About 1-(2-methyl-3,5-dioxocyclopentyl)propan-2-yl acetate

1-(2-methyl-3,5-dioxocyclopentyl)propan-2-yl acetate (PubChem CID 21137989) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 1-(2-methyl-3,5-dioxocyclopentyl)propan-2-yl acetate.

Molecular Properties

Compound Name1-(2-methyl-3,5-dioxocyclopentyl)propan-2-yl acetate
PubChem CID21137989
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name1-(2-methyl-3,5-dioxocyclopentyl)propan-2-yl acetate
SMILESCC(=O)OC(C)CC1C(=O)CC(=O)C1C
InChIInChI=1S/C11H16O4/c1-6(15-8(3)12)4-9-7(2)10(13)5-11(9)14/h6-7,9H,4-5H2,1-3H3
InChIKeyXNEHJSVFZGIRSF-UHFFFAOYSA-N
XLogP1.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(2S,5S,6R)-5-hydroxy-6-methyl-7-oxooxepan-2-yl]propan-2-yl] acetate
CID 10776677
[(2S)-1-cyclododecylpropan-2-yl] acetate
CID 7452366
4-methyl-5-(2-methylprop-2-enyl)cyclopentane-1,3-dione
CID 54089186
1-(5-oxocyclohex-3-en-1-yl)propan-2-yl acetate
CID 132561693
3-methyl-4-(2-prop-1-en-2-yloxypropyl)oxolane-2,5-dione
CID 163666190
1-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propan-2-yl acetate
CID 163807629
[(E)-6-methylhept-3-en-2-yl] acetate
CID 135085622
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
[(2R)-pent-4-en-2-yl] acetate
CID 11040717

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3,5-dioxocyclopentyl)propan-2-yl acetate?
The IUPAC name of 1-(2-methyl-3,5-dioxocyclopentyl)propan-2-yl acetate (CID 21137989) is 1-(2-methyl-3,5-dioxocyclopentyl)propan-2-yl acetate.
What is the SMILES notation for 1-(2-methyl-3,5-dioxocyclopentyl)propan-2-yl acetate?
The canonical SMILES for 1-(2-methyl-3,5-dioxocyclopentyl)propan-2-yl acetate is CC(=O)OC(C)CC1C(=O)CC(=O)C1C.
What is the InChIKey of 1-(2-methyl-3,5-dioxocyclopentyl)propan-2-yl acetate?
The InChIKey is XNEHJSVFZGIRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-6(15-8(3)12)4-9-7(2)10(13)5-11(9)14/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 1-(2-methyl-3,5-dioxocyclopentyl)propan-2-yl acetate?
1-(2-methyl-3,5-dioxocyclopentyl)propan-2-yl acetate has a molecular weight of 212.24 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3,5-dioxocyclopentyl)propan-2-yl acetate is sourced from PubChem (CID 21137989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).