[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate

C11H16O4 — CID 53235650

IUPAC[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C=C[C@H]1OC(C)(C)C
InChIInChI=1S/C11H16O4/c1-7(12)14-10-8(13)5-6-9(10)15-11(2,3)4/h5-6,9-10H,1-4H3/t9-,10-/m1/s1
InChIKeyWGWGOCCNFCGEAD-NXEZZACHSA-N
MW212.24 g/mol
LogP1.24
Rot. Bonds2

About [(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate

[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate (PubChem CID 53235650) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is [(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate
PubChem CID53235650
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C=C[C@H]1OC(C)(C)C
InChIInChI=1S/C11H16O4/c1-7(12)14-10-8(13)5-6-9(10)15-11(2,3)4/h5-6,9-10H,1-4H3/t9-,10-/m1/s1
InChIKeyWGWGOCCNFCGEAD-NXEZZACHSA-N
XLogP1.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate?
The IUPAC name of [(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate (CID 53235650) is [(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate is CC(=O)O[C@@H]1C(=O)C=C[C@H]1OC(C)(C)C.
What is the InChIKey of [(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate?
The InChIKey is WGWGOCCNFCGEAD-NXEZZACHSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(12)14-10-8(13)5-6-9(10)15-11(2,3)4/h5-6,9-10H,1-4H3/t9-,10-/m1/s1.
What are the key properties of [(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate?
[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate has a molecular weight of 212.24 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate is sourced from PubChem (CID 53235650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).