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

C20H31FO4 — CID 6439119

IUPAC(Z)-7-[(1R,2R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCC[C@@H](F)[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H31FO4/c1-2-3-9-17(21)19(23)14-12-15-11-13-18(22)16(15)8-6-4-5-7-10-20(24)25/h4,6,12,14-17,19,23H,2-3,5,7-11,13H2,1H3,(H,24,25)/b6-4-,14-12+/t15-,16-,17-,19-/m1/s1
InChIKeyRSKCOQGXAAVUQD-MUANAFEKSA-N
MW354.46 g/mol
LogP4.23
Rot. Bonds12

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

(Z)-7-[(1R,2R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 6439119) has the molecular formula C20H31FO4 and a molecular weight of 354.46 g/mol. Its IUPAC name is (Z)-7-[(1R,2R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID6439119
Molecular FormulaC20H31FO4
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name(Z)-7-[(1R,2R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCC[C@@H](F)[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H31FO4/c1-2-3-9-17(21)19(23)14-12-15-11-13-18(22)16(15)8-6-4-5-7-10-20(24)25/h4,6,12,14-17,19,23H,2-3,5,7-11,13H2,1H3,(H,24,25)/b6-4-,14-12+/t15-,16-,17-,19-/m1/s1
InChIKeyRSKCOQGXAAVUQD-MUANAFEKSA-N
XLogP4.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 6439119) is (Z)-7-[(1R,2R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is CCCC[C@@H](F)[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R,2R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is RSKCOQGXAAVUQD-MUANAFEKSA-N. The full InChI is InChI=1S/C20H31FO4/c1-2-3-9-17(21)19(23)14-12-15-11-13-18(22)16(15)8-6-4-5-7-10-20(24)25/h4,6,12,14-17,19,23H,2-3,5,7-11,13H2,1H3,(H,24,25)/b6-4-,14-12+/t15-,16-,17-,19-/m1/s1.
What are the key properties of (Z)-7-[(1R,2R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 354.46 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R)-2-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 6439119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).