ethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

C14H22O3 — CID 14311118

IUPACethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
SMILESCC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(=O)OCC
InChIInChI=1S/C14H22O3/c1-3-5-6-7-12-11(8-9-13(12)15)10-14(16)17-4-2/h5-6,11-12H,3-4,7-10H2,1-2H3/b6-5-/t11-,12+/m1/s1
InChIKeyZQIQZTGSDJKNLB-DUVUQDDDSA-N
MW238.33 g/mol
LogP2.89
Rot. Bonds6

About ethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

ethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (PubChem CID 14311118) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
PubChem CID14311118
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
SMILESCC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(=O)OCC
InChIInChI=1S/C14H22O3/c1-3-5-6-7-12-11(8-9-13(12)15)10-14(16)17-4-2/h5-6,11-12H,3-4,7-10H2,1-2H3/b6-5-/t11-,12+/m1/s1
InChIKeyZQIQZTGSDJKNLB-DUVUQDDDSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(-)-Methyl jasmonate
CID 5281929
Jasmonic Acid
CID 5281166
Methyl 2-(3-Oxo-2-((E)-Pent-2-Enyl)Cyclopentyl)Acetate
CID 5367719
a Methyl jasmonate
CID 5319693
Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate
CID 62388
(+)-7-iso-Jasmonic acid
CID 7251183
Methyl epijasmonate
CID 10751624
12-Hydroxyjasmonic acid
CID 5497122
Methyl (+)-7-isojasmonate
CID 6427970
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 12566815
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?
The IUPAC name of ethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (CID 14311118) is ethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?
The canonical SMILES for ethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate is CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(=O)OCC.
What is the InChIKey of ethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?
The InChIKey is ZQIQZTGSDJKNLB-DUVUQDDDSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-5-6-7-12-11(8-9-13(12)15)10-14(16)17-4-2/h5-6,11-12H,3-4,7-10H2,1-2H3/b6-5-/t11-,12+/m1/s1.
What are the key properties of ethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?
ethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate has a molecular weight of 238.33 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate is sourced from PubChem (CID 14311118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).