ethane;[(Z,1E)-8,8,8-trifluoro-1-(3-methyl-2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate

C23H33F3O3 — CID 145374141

IUPACethane;[(Z,1E)-8,8,8-trifluoro-1-(3-methyl-2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OC(C/C=C\CC(F)(F)F)C/C=C1\CC=C(C)C1=O.CC
InChIInChI=1S/C21H27F3O3.C2H6/c1-3-4-5-6-10-19(25)27-18(9-7-8-15-21(22,23)24)14-13-17-12-11-16(2)20(17)26;1-2/h3-4,7-8,11,13,18H,5-6,9-10,12,14-15H2,1-2H3;1-2H3/b4-3-,8-7-,17-13+;
InChIKeyDRQQQLDGPFYHJC-WDBOLFRXSA-N
MW414.51 g/mol
LogP6.81
Rot. Bonds10

About ethane;[(Z,1E)-8,8,8-trifluoro-1-(3-methyl-2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate

ethane;[(Z,1E)-8,8,8-trifluoro-1-(3-methyl-2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate (PubChem CID 145374141) has the molecular formula C23H33F3O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is ethane;[(Z,1E)-8,8,8-trifluoro-1-(3-methyl-2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate.

Molecular Properties

Compound Nameethane;[(Z,1E)-8,8,8-trifluoro-1-(3-methyl-2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate
PubChem CID145374141
Molecular FormulaC23H33F3O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Nameethane;[(Z,1E)-8,8,8-trifluoro-1-(3-methyl-2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OC(C/C=C\CC(F)(F)F)C/C=C1\CC=C(C)C1=O.CC
InChIInChI=1S/C21H27F3O3.C2H6/c1-3-4-5-6-10-19(25)27-18(9-7-8-15-21(22,23)24)14-13-17-12-11-16(2)20(17)26;1-2/h3-4,7-8,11,13,18H,5-6,9-10,12,14-15H2,1-2H3;1-2H3/b4-3-,8-7-,17-13+;
InChIKeyDRQQQLDGPFYHJC-WDBOLFRXSA-N
XLogP6.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;[(Z,1E)-8,8,8-trifluoro-1-(3-methyl-2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate with MolForge

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Related Compounds

[(1E)-1-(3-chloro-2-oxocyclopent-3-en-1-ylidene)-8,8,8-trifluorooctan-3-yl] (Z)-hept-5-enoate
CID 130467729
[(Z,1E)-1-(2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate
CID 145374207
(5E)-2-fluoro-5-octylidenecyclopent-2-en-1-one;methyl (Z)-hept-5-enoate
CID 145374158
1-hydroxyethyl (Z)-hept-5-enoate
CID 142426639
[3-carboxy-2-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium
CID 156962606
(Z)-3-dodecanoyloxydodec-5-enoic acid
CID 171120165
methyl (Z)-hept-5-enoate;(5E)-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one
CID 144818111
[3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium
CID 156962302
[2-[(E)-10-aminodec-9-enoyl]oxy-3-[(E)-undec-9-enoyl]oxypropyl] (Z)-undec-9-enoate
CID 144929453
octadec-16-en-4-yl octadecanoate
CID 57012323
methyl undeca-5,9-dienoate
CID 57288687
octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate
CID 174335049

Frequently Asked Questions

What is the IUPAC name of ethane;[(Z,1E)-8,8,8-trifluoro-1-(3-methyl-2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate?
The IUPAC name of ethane;[(Z,1E)-8,8,8-trifluoro-1-(3-methyl-2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate (CID 145374141) is ethane;[(Z,1E)-8,8,8-trifluoro-1-(3-methyl-2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate.
What is the SMILES notation for ethane;[(Z,1E)-8,8,8-trifluoro-1-(3-methyl-2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate?
The canonical SMILES for ethane;[(Z,1E)-8,8,8-trifluoro-1-(3-methyl-2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate is C/C=C\CCCC(=O)OC(C/C=C\CC(F)(F)F)C/C=C1\CC=C(C)C1=O.CC.
What is the InChIKey of ethane;[(Z,1E)-8,8,8-trifluoro-1-(3-methyl-2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate?
The InChIKey is DRQQQLDGPFYHJC-WDBOLFRXSA-N. The full InChI is InChI=1S/C21H27F3O3.C2H6/c1-3-4-5-6-10-19(25)27-18(9-7-8-15-21(22,23)24)14-13-17-12-11-16(2)20(17)26;1-2/h3-4,7-8,11,13,18H,5-6,9-10,12,14-15H2,1-2H3;1-2H3/b4-3-,8-7-,17-13+;.
What are the key properties of ethane;[(Z,1E)-8,8,8-trifluoro-1-(3-methyl-2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate?
ethane;[(Z,1E)-8,8,8-trifluoro-1-(3-methyl-2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate has a molecular weight of 414.51 g/mol, XLogP of 6.81, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(Z,1E)-8,8,8-trifluoro-1-(3-methyl-2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate is sourced from PubChem (CID 145374141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).