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

C20H31FO4 — CID 70570860

IUPAC(E)-7-[(1R,2R)-2-(4-fluoro-3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-4-enoic acid
SMILESCCCCC(F)C(O)C=C[C@H]1CCC(=O)[C@@H]1CC/C=C/CCC(=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/h4-5,12,14-17,19,23H,2-3,6-11,13H2,1H3,(H,24,25)/b5-4+,14-12?/t15-,16-,17?,19?/m1/s1
InChIKeyPHJSSNLWISHMKY-SPWCILHNSA-N
MW354.46 g/mol
LogP4.23
Rot. Bonds12

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

(E)-7-[(1R,2R)-2-(4-fluoro-3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-4-enoic acid (PubChem CID 70570860) has the molecular formula C20H31FO4 and a molecular weight of 354.46 g/mol. Its IUPAC name is (E)-7-[(1R,2R)-2-(4-fluoro-3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-4-enoic acid.

Molecular Properties

Compound Name(E)-7-[(1R,2R)-2-(4-fluoro-3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-4-enoic acid
PubChem CID70570860
Molecular FormulaC20H31FO4
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name(E)-7-[(1R,2R)-2-(4-fluoro-3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-4-enoic acid
SMILESCCCCC(F)C(O)C=C[C@H]1CCC(=O)[C@@H]1CC/C=C/CCC(=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/h4-5,12,14-17,19,23H,2-3,6-11,13H2,1H3,(H,24,25)/b5-4+,14-12?/t15-,16-,17?,19?/m1/s1
InChIKeyPHJSSNLWISHMKY-SPWCILHNSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

trans-(2R,3R)-3-(4-fluoro-3-hydroxyoct-1-enyl)-2-[(E)-hept-3-enyl]cyclopentan-1-one
CID 70612571
7-[(1S,2R)-2-[(E)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid
CID 70601999
6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid
CID 54240901
(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid
CID 21403780
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474637
(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474422
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
7-[2-[4-[4-(4-chlorophenoxy)phenoxy]-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid
CID 70618888
7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57088330
(E)-7-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403799
2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid
CID 90679496
(Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid
CID 70865884

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(1R,2R)-2-(4-fluoro-3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-4-enoic acid?
The IUPAC name of (E)-7-[(1R,2R)-2-(4-fluoro-3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-4-enoic acid (CID 70570860) is (E)-7-[(1R,2R)-2-(4-fluoro-3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-4-enoic acid.
What is the SMILES notation for (E)-7-[(1R,2R)-2-(4-fluoro-3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-4-enoic acid?
The canonical SMILES for (E)-7-[(1R,2R)-2-(4-fluoro-3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-4-enoic acid is CCCCC(F)C(O)C=C[C@H]1CCC(=O)[C@@H]1CC/C=C/CCC(=O)O.
What is the InChIKey of (E)-7-[(1R,2R)-2-(4-fluoro-3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-4-enoic acid?
The InChIKey is PHJSSNLWISHMKY-SPWCILHNSA-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/h4-5,12,14-17,19,23H,2-3,6-11,13H2,1H3,(H,24,25)/b5-4+,14-12?/t15-,16-,17?,19?/m1/s1.
What are the key properties of (E)-7-[(1R,2R)-2-(4-fluoro-3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-4-enoic acid?
(E)-7-[(1R,2R)-2-(4-fluoro-3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-4-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 (E)-7-[(1R,2R)-2-(4-fluoro-3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-4-enoic acid is sourced from PubChem (CID 70570860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).