ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate

C14H20O3 — CID 70684113

IUPACethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
SMILESCC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OCC
InChIInChI=1S/C14H20O3/c1-3-5-6-7-12-11(8-9-13(12)15)10-14(16)17-4-2/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3/b6-5-/t11-,12+/m0/s1
InChIKeyWLFXPBFZFCOQOH-ABZJQCSKSA-N
MW236.31 g/mol
LogP2.67
Rot. Bonds6

About ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate

ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (PubChem CID 70684113) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
PubChem CID70684113
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
SMILESCC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OCC
InChIInChI=1S/C14H20O3/c1-3-5-6-7-12-11(8-9-13(12)15)10-14(16)17-4-2/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3/b6-5-/t11-,12+/m0/s1
InChIKeyWLFXPBFZFCOQOH-ABZJQCSKSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (CID 70684113) is ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate is CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OCC.
What is the InChIKey of ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The InChIKey is WLFXPBFZFCOQOH-ABZJQCSKSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-5-6-7-12-11(8-9-13(12)15)10-14(16)17-4-2/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3/b6-5-/t11-,12+/m0/s1.
What are the key properties of ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate has a molecular weight of 236.31 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 70684113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).