(Z)-7-[(1R,2R)-2-[(2S,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid

C21H33FO4 — CID 42606916

IUPAC(Z)-7-[(1R,2R)-2-[(2S,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid
SMILESC=C1CC(=O)[C@H](C/C=C\CCCC(=O)O)[C@H]1C[C@H](F)[C@@H](O)CCCCC
InChIInChI=1S/C21H33FO4/c1-3-4-7-11-19(23)18(22)14-17-15(2)13-20(24)16(17)10-8-5-6-9-12-21(25)26/h5,8,16-19,23H,2-4,6-7,9-14H2,1H3,(H,25,26)/b8-5-/t16-,17+,18+,19+/m1/s1
InChIKeyFZZZOBKANRNJSH-LRDICMKYSA-N
MW368.49 g/mol
LogP4.62
Rot. Bonds13

About (Z)-7-[(1R,2R)-2-[(2S,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R)-2-[(2S,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 42606916) has the molecular formula C21H33FO4 and a molecular weight of 368.49 g/mol. Its IUPAC name is (Z)-7-[(1R,2R)-2-[(2S,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R)-2-[(2S,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID42606916
Molecular FormulaC21H33FO4
Molecular Weight368.49 g/mol
Exact Mass368.24
IUPAC Name(Z)-7-[(1R,2R)-2-[(2S,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid
SMILESC=C1CC(=O)[C@H](C/C=C\CCCC(=O)O)[C@H]1C[C@H](F)[C@@H](O)CCCCC
InChIInChI=1S/C21H33FO4/c1-3-4-7-11-19(23)18(22)14-17-15(2)13-20(24)16(17)10-8-5-6-9-12-21(25)26/h5,8,16-19,23H,2-4,6-7,9-14H2,1H3,(H,25,26)/b8-5-/t16-,17+,18+,19+/m1/s1
InChIKeyFZZZOBKANRNJSH-LRDICMKYSA-N
XLogP4.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.62
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-[(2S,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R)-2-[(2S,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid (CID 42606916) is (Z)-7-[(1R,2R)-2-[(2S,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R)-2-[(2S,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R)-2-[(2S,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid is C=C1CC(=O)[C@H](C/C=C\CCCC(=O)O)[C@H]1C[C@H](F)[C@@H](O)CCCCC.
What is the InChIKey of (Z)-7-[(1R,2R)-2-[(2S,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is FZZZOBKANRNJSH-LRDICMKYSA-N. The full InChI is InChI=1S/C21H33FO4/c1-3-4-7-11-19(23)18(22)14-17-15(2)13-20(24)16(17)10-8-5-6-9-12-21(25)26/h5,8,16-19,23H,2-4,6-7,9-14H2,1H3,(H,25,26)/b8-5-/t16-,17+,18+,19+/m1/s1.
What are the key properties of (Z)-7-[(1R,2R)-2-[(2S,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R)-2-[(2S,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 368.49 g/mol, XLogP of 4.62, 13 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-[(2S,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 42606916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).