formyl 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]propanoate

C14H20O4 — CID 174738799

IUPACformyl 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]propanoate
SMILESCC/C=C\C[C@@H]1C(=O)CC[C@@H]1C(C)C(=O)OC=O
InChIInChI=1S/C14H20O4/c1-3-4-5-6-12-11(7-8-13(12)16)10(2)14(17)18-9-15/h4-5,9-12H,3,6-8H2,1-2H3/b5-4-/t10?,11-,12+/m1/s1
InChIKeyIARTXLBMLYANFN-UITVGWHGSA-N
MW252.31 g/mol
LogP2.27
Rot. Bonds6

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

formyl 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]propanoate (PubChem CID 174738799) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is formyl 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]propanoate.

Molecular Properties

Compound Nameformyl 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]propanoate
PubChem CID174738799
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameformyl 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]propanoate
SMILESCC/C=C\C[C@@H]1C(=O)CC[C@@H]1C(C)C(=O)OC=O
InChIInChI=1S/C14H20O4/c1-3-4-5-6-12-11(7-8-13(12)16)10(2)14(17)18-9-15/h4-5,9-12H,3,6-8H2,1-2H3/b5-4-/t10?,11-,12+/m1/s1
InChIKeyIARTXLBMLYANFN-UITVGWHGSA-N
XLogP2.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formyl 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]propanoate?
The IUPAC name of formyl 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]propanoate (CID 174738799) is formyl 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]propanoate.
What is the SMILES notation for formyl 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]propanoate?
The canonical SMILES for formyl 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]propanoate is CC/C=C\C[C@@H]1C(=O)CC[C@@H]1C(C)C(=O)OC=O.
What is the InChIKey of formyl 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]propanoate?
The InChIKey is IARTXLBMLYANFN-UITVGWHGSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-4-5-6-12-11(7-8-13(12)16)10(2)14(17)18-9-15/h4-5,9-12H,3,6-8H2,1-2H3/b5-4-/t10?,11-,12+/m1/s1.
What are the key properties of formyl 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]propanoate?
formyl 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]propanoate has a molecular weight of 252.31 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]propanoate is sourced from PubChem (CID 174738799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).