(4S,5E)-5-[(Z,3S)-3-fluorooct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one

C16H21FO — CID 144818193

IUPAC(4S,5E)-5-[(Z,3S)-3-fluorooct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@H]1C=CC(=O)/C1=C/C[C@@H](F)C/C=C\CC
InChIInChI=1S/C16H21FO/c1-3-5-6-8-14(17)10-11-15-13(7-4-2)9-12-16(15)18/h4-6,9,11-14H,2-3,7-8,10H2,1H3/b6-5-,15-11+/t13-,14-/m0/s1
InChIKeyCMYSRCMEMWXUTP-DJXVUDTNSA-N
MW248.34 g/mol
LogP4.33
Rot. Bonds7

About (4S,5E)-5-[(Z,3S)-3-fluorooct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one

(4S,5E)-5-[(Z,3S)-3-fluorooct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one (PubChem CID 144818193) has the molecular formula C16H21FO and a molecular weight of 248.34 g/mol. Its IUPAC name is (4S,5E)-5-[(Z,3S)-3-fluorooct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5E)-5-[(Z,3S)-3-fluorooct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one
PubChem CID144818193
Molecular FormulaC16H21FO
Molecular Weight248.34 g/mol
Exact Mass248.16
IUPAC Name(4S,5E)-5-[(Z,3S)-3-fluorooct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@H]1C=CC(=O)/C1=C/C[C@@H](F)C/C=C\CC
InChIInChI=1S/C16H21FO/c1-3-5-6-8-14(17)10-11-15-13(7-4-2)9-12-16(15)18/h4-6,9,11-14H,2-3,7-8,10H2,1H3/b6-5-,15-11+/t13-,14-/m0/s1
InChIKeyCMYSRCMEMWXUTP-DJXVUDTNSA-N
XLogP4.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 (4S,5E)-5-[(Z,3S)-3-fluorooct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of (4S,5E)-5-[(Z,3S)-3-fluorooct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one (CID 144818193) is (4S,5E)-5-[(Z,3S)-3-fluorooct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5E)-5-[(Z,3S)-3-fluorooct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5E)-5-[(Z,3S)-3-fluorooct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one is C=CC[C@H]1C=CC(=O)/C1=C/C[C@@H](F)C/C=C\CC.
What is the InChIKey of (4S,5E)-5-[(Z,3S)-3-fluorooct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is CMYSRCMEMWXUTP-DJXVUDTNSA-N. The full InChI is InChI=1S/C16H21FO/c1-3-5-6-8-14(17)10-11-15-13(7-4-2)9-12-16(15)18/h4-6,9,11-14H,2-3,7-8,10H2,1H3/b6-5-,15-11+/t13-,14-/m0/s1.
What are the key properties of (4S,5E)-5-[(Z,3S)-3-fluorooct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one?
(4S,5E)-5-[(Z,3S)-3-fluorooct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 248.34 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E)-5-[(Z,3S)-3-fluorooct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 144818193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).