[(1R,5S)-5-tert-butyl-4-oxocyclopent-2-en-1-yl] acetate

C11H16O3 — CID 122215312

IUPAC[(1R,5S)-5-tert-butyl-4-oxocyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(=O)[C@H]1C(C)(C)C
InChIInChI=1S/C11H16O3/c1-7(12)14-9-6-5-8(13)10(9)11(2,3)4/h5-6,9-10H,1-4H3/t9-,10-/m1/s1
InChIKeyLWGGVHVAFYXOAC-NXEZZACHSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds1

About [(1R,5S)-5-tert-butyl-4-oxocyclopent-2-en-1-yl] acetate

[(1R,5S)-5-tert-butyl-4-oxocyclopent-2-en-1-yl] acetate (PubChem CID 122215312) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is [(1R,5S)-5-tert-butyl-4-oxocyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5S)-5-tert-butyl-4-oxocyclopent-2-en-1-yl] acetate
PubChem CID122215312
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name[(1R,5S)-5-tert-butyl-4-oxocyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(=O)[C@H]1C(C)(C)C
InChIInChI=1S/C11H16O3/c1-7(12)14-9-6-5-8(13)10(9)11(2,3)4/h5-6,9-10H,1-4H3/t9-,10-/m1/s1
InChIKeyLWGGVHVAFYXOAC-NXEZZACHSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2Z,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione
CID 44267941
(1-Methyl-2-oxocyclopent-3-en-1-yl)methyl acetate
CID 85796400
PGA2 1,15-lactone
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ethyl (E)-5,5-dimethyl-6-oxohept-2-enoate
CID 11310128
ethyl (E)-5,5-dimethyl-6-oxooct-2-enoate
CID 12023263
ethyl (E)-5,5,7-trimethyl-6-oxooct-2-enoate
CID 12023264
3-[(2S,5S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-one
CID 134854665
5,5-Dimethyl-4-acetoxy-2-cyclopentenone
CID 22768572
4-Acetyl-5-isopropylfuran-2(5H)-one
CID 15209252
ethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate
CID 10537996
diethyl (E)-6-acetyl-6-methylhept-2-enedioate
CID 14491868
[(1R,5S)-4-oxo-5-propan-2-ylcyclopent-2-en-1-yl] acetate
CID 122215311

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-5-tert-butyl-4-oxocyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1R,5S)-5-tert-butyl-4-oxocyclopent-2-en-1-yl] acetate (CID 122215312) is [(1R,5S)-5-tert-butyl-4-oxocyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,5S)-5-tert-butyl-4-oxocyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1R,5S)-5-tert-butyl-4-oxocyclopent-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=CC(=O)[C@H]1C(C)(C)C.
What is the InChIKey of [(1R,5S)-5-tert-butyl-4-oxocyclopent-2-en-1-yl] acetate?
The InChIKey is LWGGVHVAFYXOAC-NXEZZACHSA-N. The full InChI is InChI=1S/C11H16O3/c1-7(12)14-9-6-5-8(13)10(9)11(2,3)4/h5-6,9-10H,1-4H3/t9-,10-/m1/s1.
What are the key properties of [(1R,5S)-5-tert-butyl-4-oxocyclopent-2-en-1-yl] acetate?
[(1R,5S)-5-tert-butyl-4-oxocyclopent-2-en-1-yl] acetate has a molecular weight of 196.25 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-5-tert-butyl-4-oxocyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 122215312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).