[(1R,5S)-4-oxo-5-propan-2-ylcyclopent-2-en-1-yl] acetate

C10H14O3 — CID 122215311

IUPAC[(1R,5S)-4-oxo-5-propan-2-ylcyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(=O)[C@H]1C(C)C
InChIInChI=1S/C10H14O3/c1-6(2)10-8(12)4-5-9(10)13-7(3)11/h4-6,9-10H,1-3H3/t9-,10-/m1/s1
InChIKeyFTXVWWGDBFIVRU-NXEZZACHSA-N
MW182.22 g/mol
LogP1.33
Rot. Bonds2

About [(1R,5S)-4-oxo-5-propan-2-ylcyclopent-2-en-1-yl] acetate

[(1R,5S)-4-oxo-5-propan-2-ylcyclopent-2-en-1-yl] acetate (PubChem CID 122215311) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is [(1R,5S)-4-oxo-5-propan-2-ylcyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5S)-4-oxo-5-propan-2-ylcyclopent-2-en-1-yl] acetate
PubChem CID122215311
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name[(1R,5S)-4-oxo-5-propan-2-ylcyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(=O)[C@H]1C(C)C
InChIInChI=1S/C10H14O3/c1-6(2)10-8(12)4-5-9(10)13-7(3)11/h4-6,9-10H,1-3H3/t9-,10-/m1/s1
InChIKeyFTXVWWGDBFIVRU-NXEZZACHSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Oxocyclopent-2-en-1-yl acetate
CID 343117
(4R)-4-(Acetyloxy)-2-cyclopenten-1-one
CID 9877391
(2Z,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione
CID 44267941
mollisolactone A
CID 54421891
(3,6-Dioxo-1,4-cyclohexadien-1-yl)methyl 3-methylbutanoate
CID 11379050
PGA2 1,15-lactone
CID 42607300
ethyl (E)-4-acetyl-5-oxohex-2-enoate
CID 101775283
(3S)-4-methyl-3-[(2R)-5-oxo-2H-furan-2-yl]pentanal
CID 88041662
5,5-Dimethyl-4-acetoxy-2-cyclopentenone
CID 22768572
(5-Fluoro-1,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate
CID 70517526
4-Acetyl-5-isopropylfuran-2(5H)-one
CID 15209252
Prop-2-enyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate
CID 10511568

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-4-oxo-5-propan-2-ylcyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1R,5S)-4-oxo-5-propan-2-ylcyclopent-2-en-1-yl] acetate (CID 122215311) is [(1R,5S)-4-oxo-5-propan-2-ylcyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,5S)-4-oxo-5-propan-2-ylcyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1R,5S)-4-oxo-5-propan-2-ylcyclopent-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=CC(=O)[C@H]1C(C)C.
What is the InChIKey of [(1R,5S)-4-oxo-5-propan-2-ylcyclopent-2-en-1-yl] acetate?
The InChIKey is FTXVWWGDBFIVRU-NXEZZACHSA-N. The full InChI is InChI=1S/C10H14O3/c1-6(2)10-8(12)4-5-9(10)13-7(3)11/h4-6,9-10H,1-3H3/t9-,10-/m1/s1.
What are the key properties of [(1R,5S)-4-oxo-5-propan-2-ylcyclopent-2-en-1-yl] acetate?
[(1R,5S)-4-oxo-5-propan-2-ylcyclopent-2-en-1-yl] acetate has a molecular weight of 182.22 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-4-oxo-5-propan-2-ylcyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 122215311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).