methyl 7-[5-(3-fluorooct-5-enylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoate

C21H29FO3 — CID 123682282

IUPACmethyl 7-[5-(3-fluorooct-5-enylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCCC=CCC(F)CC=C1C(=O)C=CC1CC=CCCCC(=O)OC
InChIInChI=1S/C21H29FO3/c1-3-4-7-11-18(22)14-15-19-17(13-16-20(19)23)10-8-5-6-9-12-21(24)25-2/h4-5,7-8,13,15-18H,3,6,9-12,14H2,1-2H3
InChIKeyHCZBILKLGBKORT-UHFFFAOYSA-N
MW348.46 g/mol
LogP5.04
Rot. Bonds11

About methyl 7-[5-(3-fluorooct-5-enylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoate

methyl 7-[5-(3-fluorooct-5-enylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoate (PubChem CID 123682282) has the molecular formula C21H29FO3 and a molecular weight of 348.46 g/mol. Its IUPAC name is methyl 7-[5-(3-fluorooct-5-enylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[5-(3-fluorooct-5-enylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoate
PubChem CID123682282
Molecular FormulaC21H29FO3
Molecular Weight348.46 g/mol
Exact Mass348.21
IUPAC Namemethyl 7-[5-(3-fluorooct-5-enylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCCC=CCC(F)CC=C1C(=O)C=CC1CC=CCCCC(=O)OC
InChIInChI=1S/C21H29FO3/c1-3-4-7-11-18(22)14-15-19-17(13-16-20(19)23)10-8-5-6-9-12-21(24)25-2/h4-5,7-8,13,15-18H,3,6,9-12,14H2,1-2H3
InChIKeyHCZBILKLGBKORT-UHFFFAOYSA-N
XLogP5.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.46
LogP ≤ 55.04
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 methyl 7-[5-(3-fluorooct-5-enylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoate with MolForge

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Related Compounds

15-Deoxy-delta12,14-prostaglandin
CID 5311211
(5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid
CID 23654841
15-deoxy-Delta(12,14)-prostaglandin J2(1-)
CID 91666412
15-deoxy-Delta12,14-PGJ2
CID 5283035
ent-15-deoxy-J2-IsoP
CID 11324555
(Z)-7-[(1S,5E)-5-[(E)-hept-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 44575266
15-deoxy-delta(12,14)-prostaglandin J3
CID 117990534
(Z)-7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxo-cyclopent-2-en-1-yl]hept-5-enoic acid
CID 11507959
(1E,4S,10Z,13S)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
CID 130467368
methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-fluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 117990562
(Z)-7-[(1S,5E)-5-[(Z,3S)-3-fluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 117990582
(1E,4S,10Z,13S)-4-[(Z)-5,5,5-trifluoropent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
CID 130467334

Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-(3-fluorooct-5-enylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The IUPAC name of methyl 7-[5-(3-fluorooct-5-enylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoate (CID 123682282) is methyl 7-[5-(3-fluorooct-5-enylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[5-(3-fluorooct-5-enylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[5-(3-fluorooct-5-enylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoate is CCC=CCC(F)CC=C1C(=O)C=CC1CC=CCCCC(=O)OC.
What is the InChIKey of methyl 7-[5-(3-fluorooct-5-enylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The InChIKey is HCZBILKLGBKORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FO3/c1-3-4-7-11-18(22)14-15-19-17(13-16-20(19)23)10-8-5-6-9-12-21(24)25-2/h4-5,7-8,13,15-18H,3,6,9-12,14H2,1-2H3.
What are the key properties of methyl 7-[5-(3-fluorooct-5-enylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
methyl 7-[5-(3-fluorooct-5-enylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoate has a molecular weight of 348.46 g/mol, XLogP of 5.04, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[5-(3-fluorooct-5-enylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoate is sourced from PubChem (CID 123682282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).