[(1E)-1-(3-chloro-2-oxocyclopent-3-en-1-ylidene)-8,8,8-trifluorooctan-3-yl] (Z)-hept-5-enoate

C20H26ClF3O3 — CID 130467729

IUPAC[(1E)-1-(3-chloro-2-oxocyclopent-3-en-1-ylidene)-8,8,8-trifluorooctan-3-yl] (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OC(C/C=C1\CC=C(Cl)C1=O)CCCCC(F)(F)F
InChIInChI=1S/C20H26ClF3O3/c1-2-3-4-5-9-18(25)27-16(8-6-7-14-20(22,23)24)12-10-15-11-13-17(21)19(15)26/h2-3,10,13,16H,4-9,11-12,14H2,1H3/b3-2-,15-10+
InChIKeyONKPQPRPIKCTLY-GOYXIKCASA-N
MW406.87 g/mol
LogP6.18
Rot. Bonds11

About [(1E)-1-(3-chloro-2-oxocyclopent-3-en-1-ylidene)-8,8,8-trifluorooctan-3-yl] (Z)-hept-5-enoate

[(1E)-1-(3-chloro-2-oxocyclopent-3-en-1-ylidene)-8,8,8-trifluorooctan-3-yl] (Z)-hept-5-enoate (PubChem CID 130467729) has the molecular formula C20H26ClF3O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is [(1E)-1-(3-chloro-2-oxocyclopent-3-en-1-ylidene)-8,8,8-trifluorooctan-3-yl] (Z)-hept-5-enoate.

Molecular Properties

Compound Name[(1E)-1-(3-chloro-2-oxocyclopent-3-en-1-ylidene)-8,8,8-trifluorooctan-3-yl] (Z)-hept-5-enoate
PubChem CID130467729
Molecular FormulaC20H26ClF3O3
Molecular Weight406.87 g/mol
Exact Mass406.15
IUPAC Name[(1E)-1-(3-chloro-2-oxocyclopent-3-en-1-ylidene)-8,8,8-trifluorooctan-3-yl] (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OC(C/C=C1\CC=C(Cl)C1=O)CCCCC(F)(F)F
InChIInChI=1S/C20H26ClF3O3/c1-2-3-4-5-9-18(25)27-16(8-6-7-14-20(22,23)24)12-10-15-11-13-17(21)19(15)26/h2-3,10,13,16H,4-9,11-12,14H2,1H3/b3-2-,15-10+
InChIKeyONKPQPRPIKCTLY-GOYXIKCASA-N
XLogP6.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', '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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Related Compounds

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CID 145374141
[(Z,1E)-1-(2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate
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Frequently Asked Questions

What is the IUPAC name of [(1E)-1-(3-chloro-2-oxocyclopent-3-en-1-ylidene)-8,8,8-trifluorooctan-3-yl] (Z)-hept-5-enoate?
The IUPAC name of [(1E)-1-(3-chloro-2-oxocyclopent-3-en-1-ylidene)-8,8,8-trifluorooctan-3-yl] (Z)-hept-5-enoate (CID 130467729) is [(1E)-1-(3-chloro-2-oxocyclopent-3-en-1-ylidene)-8,8,8-trifluorooctan-3-yl] (Z)-hept-5-enoate.
What is the SMILES notation for [(1E)-1-(3-chloro-2-oxocyclopent-3-en-1-ylidene)-8,8,8-trifluorooctan-3-yl] (Z)-hept-5-enoate?
The canonical SMILES for [(1E)-1-(3-chloro-2-oxocyclopent-3-en-1-ylidene)-8,8,8-trifluorooctan-3-yl] (Z)-hept-5-enoate is C/C=C\CCCC(=O)OC(C/C=C1\CC=C(Cl)C1=O)CCCCC(F)(F)F.
What is the InChIKey of [(1E)-1-(3-chloro-2-oxocyclopent-3-en-1-ylidene)-8,8,8-trifluorooctan-3-yl] (Z)-hept-5-enoate?
The InChIKey is ONKPQPRPIKCTLY-GOYXIKCASA-N. The full InChI is InChI=1S/C20H26ClF3O3/c1-2-3-4-5-9-18(25)27-16(8-6-7-14-20(22,23)24)12-10-15-11-13-17(21)19(15)26/h2-3,10,13,16H,4-9,11-12,14H2,1H3/b3-2-,15-10+.
What are the key properties of [(1E)-1-(3-chloro-2-oxocyclopent-3-en-1-ylidene)-8,8,8-trifluorooctan-3-yl] (Z)-hept-5-enoate?
[(1E)-1-(3-chloro-2-oxocyclopent-3-en-1-ylidene)-8,8,8-trifluorooctan-3-yl] (Z)-hept-5-enoate has a molecular weight of 406.87 g/mol, XLogP of 6.18, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-1-(3-chloro-2-oxocyclopent-3-en-1-ylidene)-8,8,8-trifluorooctan-3-yl] (Z)-hept-5-enoate is sourced from PubChem (CID 130467729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).