[(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate

C17H22O4 — CID 5283241

IUPAC[(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate
SMILESCCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=O
InChIInChI=1S/C17H22O4/c1-3-4-5-6-7-8-11-17(21-14(2)19)12-9-16(20)15(17)10-13-18/h7-10,12-13H,3-6,11H2,1-2H3/b8-7-,15-10-/t17-/m0/s1
InChIKeyGQEGEZIKMJIZMB-HYNJITEOSA-N
MW290.36 g/mol
LogP3.08
Rot. Bonds8

About [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate

[(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate (PubChem CID 5283241) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate
PubChem CID5283241
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate
SMILESCCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=O
InChIInChI=1S/C17H22O4/c1-3-4-5-6-7-8-11-17(21-14(2)19)12-9-16(20)15(17)10-13-18/h7-10,12-13H,3-6,11H2,1-2H3/b8-7-,15-10-/t17-/m0/s1
InChIKeyGQEGEZIKMJIZMB-HYNJITEOSA-N
XLogP3.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate (CID 5283241) is [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate is CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=O.
What is the InChIKey of [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate?
The InChIKey is GQEGEZIKMJIZMB-HYNJITEOSA-N. The full InChI is InChI=1S/C17H22O4/c1-3-4-5-6-7-8-11-17(21-14(2)19)12-9-16(20)15(17)10-13-18/h7-10,12-13H,3-6,11H2,1-2H3/b8-7-,15-10-/t17-/m0/s1.
What are the key properties of [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate?
[(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate has a molecular weight of 290.36 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 5283241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).