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

C12H17O3- — CID 7251182

IUPAC2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
SMILESCC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(=O)[O-]
InChIInChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10+/m1/s1
InChIKeyZNJFBWYDHIGLCU-QKMQQOOLSA-M
MW209.26 g/mol
LogP1.08
Rot. Bonds5

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

2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (PubChem CID 7251182) has the molecular formula C12H17O3- and a molecular weight of 209.26 g/mol. Its IUPAC name is 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate.

Molecular Properties

Compound Name2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
PubChem CID7251182
Molecular FormulaC12H17O3-
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
SMILESCC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(=O)[O-]
InChIInChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10+/m1/s1
InChIKeyZNJFBWYDHIGLCU-QKMQQOOLSA-M
XLogP1.08
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 51.08
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
a Methyl jasmonate
CID 5319693
Methyl 2-(3-Oxo-2-((E)-Pent-2-Enyl)Cyclopentyl)Acetate
CID 5367719
Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate
CID 62388
methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 12566815
(1S,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneoctanoic acid
CID 5280729
(+)-7-iso-Jasmonic acid
CID 7251183
Methyl epijasmonate
CID 10751624
methyl 2-[(1R,2R)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 88353
12-Hydroxyjasmonic acid
CID 5497122
Methyl (+)-7-isojasmonate
CID 6427970

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?
The IUPAC name of 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (CID 7251182) is 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate.
What is the SMILES notation for 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?
The canonical SMILES for 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)[O-].
What is the InChIKey of 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?
The InChIKey is ZNJFBWYDHIGLCU-QKMQQOOLSA-M. The full InChI is InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10+/m1/s1.
What are the key properties of 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?
2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate has a molecular weight of 209.26 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate is sourced from PubChem (CID 7251182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).