(E)-7-[(1R,2R,3R)-2-[(4R)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid

C21H31FO4 — CID 88769777

IUPAC(E)-7-[(1R,2R,3R)-2-[(4R)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCC[C@@H](F)C(=O)C=C[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C21H31FO4/c1-3-4-10-18(22)19(23)13-12-16-15(2)14-20(24)17(16)9-7-5-6-8-11-21(25)26/h5,7,12-13,15-18H,3-4,6,8-11,14H2,1-2H3,(H,25,26)/b7-5+,13-12?/t15-,16+,17-,18-/m1/s1
InChIKeyLZUOXOQWUPLTDF-GOZRSFFBSA-N
MW366.47 g/mol
LogP4.68
Rot. Bonds12

About (E)-7-[(1R,2R,3R)-2-[(4R)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid

(E)-7-[(1R,2R,3R)-2-[(4R)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 88769777) has the molecular formula C21H31FO4 and a molecular weight of 366.47 g/mol. Its IUPAC name is (E)-7-[(1R,2R,3R)-2-[(4R)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(1R,2R,3R)-2-[(4R)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID88769777
Molecular FormulaC21H31FO4
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name(E)-7-[(1R,2R,3R)-2-[(4R)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCC[C@@H](F)C(=O)C=C[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C21H31FO4/c1-3-4-10-18(22)19(23)13-12-16-15(2)14-20(24)17(16)9-7-5-6-8-11-21(25)26/h5,7,12-13,15-18H,3-4,6,8-11,14H2,1-2H3,(H,25,26)/b7-5+,13-12?/t15-,16+,17-,18-/m1/s1
InChIKeyLZUOXOQWUPLTDF-GOZRSFFBSA-N
XLogP4.68
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
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 (E)-7-[(1R,2R,3R)-2-[(4R)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-7-[(1R,2R,3R)-2-[(E,4S)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 88769163
7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 70607513
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 172878425
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71031886
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328
(E,5R)-5-hydroxy-7-[(2R,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 52921960
(E,5R)-5-hydroxy-7-[(1S,2S,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 131840029
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
(2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 56610729

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(1R,2R,3R)-2-[(4R)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(1R,2R,3R)-2-[(4R)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid (CID 88769777) is (E)-7-[(1R,2R,3R)-2-[(4R)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(1R,2R,3R)-2-[(4R)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(1R,2R,3R)-2-[(4R)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid is CCCC[C@@H](F)C(=O)C=C[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C/CCCC(=O)O.
What is the InChIKey of (E)-7-[(1R,2R,3R)-2-[(4R)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is LZUOXOQWUPLTDF-GOZRSFFBSA-N. The full InChI is InChI=1S/C21H31FO4/c1-3-4-10-18(22)19(23)13-12-16-15(2)14-20(24)17(16)9-7-5-6-8-11-21(25)26/h5,7,12-13,15-18H,3-4,6,8-11,14H2,1-2H3,(H,25,26)/b7-5+,13-12?/t15-,16+,17-,18-/m1/s1.
What are the key properties of (E)-7-[(1R,2R,3R)-2-[(4R)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
(E)-7-[(1R,2R,3R)-2-[(4R)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 366.47 g/mol, XLogP of 4.68, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(1R,2R,3R)-2-[(4R)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 88769777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).