methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-acetyloxyoct-5-enylidene]-3-fluoro-4-oxocyclopent-2-en-1-yl]hept-5-enoate

C23H31FO5 — CID 130467654

IUPACmethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-acetyloxyoct-5-enylidene]-3-fluoro-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCC/C=C\C[C@@H](C/C=C1/C(=O)C(F)=C[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C23H31FO5/c1-4-5-8-12-19(29-17(2)25)14-15-20-18(16-21(24)23(20)27)11-9-6-7-10-13-22(26)28-3/h5-6,8-9,15-16,18-19H,4,7,10-14H2,1-3H3/b8-5-,9-6-,20-15+/t18-,19-/m0/s1
InChIKeyAIJZNIADFZZBDT-BZRHDBFHSA-N
MW406.49 g/mol
LogP4.93
Rot. Bonds12

About methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-acetyloxyoct-5-enylidene]-3-fluoro-4-oxocyclopent-2-en-1-yl]hept-5-enoate

methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-acetyloxyoct-5-enylidene]-3-fluoro-4-oxocyclopent-2-en-1-yl]hept-5-enoate (PubChem CID 130467654) has the molecular formula C23H31FO5 and a molecular weight of 406.49 g/mol. Its IUPAC name is methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-acetyloxyoct-5-enylidene]-3-fluoro-4-oxocyclopent-2-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-acetyloxyoct-5-enylidene]-3-fluoro-4-oxocyclopent-2-en-1-yl]hept-5-enoate
PubChem CID130467654
Molecular FormulaC23H31FO5
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Namemethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-acetyloxyoct-5-enylidene]-3-fluoro-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCC/C=C\C[C@@H](C/C=C1/C(=O)C(F)=C[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C23H31FO5/c1-4-5-8-12-19(29-17(2)25)14-15-20-18(16-21(24)23(20)27)11-9-6-7-10-13-22(26)28-3/h5-6,8-9,15-16,18-19H,4,7,10-14H2,1-3H3/b8-5-,9-6-,20-15+/t18-,19-/m0/s1
InChIKeyAIJZNIADFZZBDT-BZRHDBFHSA-N
XLogP4.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-acetyloxyoct-5-enylidene]-3-fluoro-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-acetyloxyoct-5-enylidene]-3-fluoro-4-oxocyclopent-2-en-1-yl]hept-5-enoate (CID 130467654) is methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-acetyloxyoct-5-enylidene]-3-fluoro-4-oxocyclopent-2-en-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-acetyloxyoct-5-enylidene]-3-fluoro-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-acetyloxyoct-5-enylidene]-3-fluoro-4-oxocyclopent-2-en-1-yl]hept-5-enoate is CC/C=C\C[C@@H](C/C=C1/C(=O)C(F)=C[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-acetyloxyoct-5-enylidene]-3-fluoro-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The InChIKey is AIJZNIADFZZBDT-BZRHDBFHSA-N. The full InChI is InChI=1S/C23H31FO5/c1-4-5-8-12-19(29-17(2)25)14-15-20-18(16-21(24)23(20)27)11-9-6-7-10-13-22(26)28-3/h5-6,8-9,15-16,18-19H,4,7,10-14H2,1-3H3/b8-5-,9-6-,20-15+/t18-,19-/m0/s1.
What are the key properties of methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-acetyloxyoct-5-enylidene]-3-fluoro-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-acetyloxyoct-5-enylidene]-3-fluoro-4-oxocyclopent-2-en-1-yl]hept-5-enoate has a molecular weight of 406.49 g/mol, XLogP of 4.93, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-acetyloxyoct-5-enylidene]-3-fluoro-4-oxocyclopent-2-en-1-yl]hept-5-enoate is sourced from PubChem (CID 130467654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).