ethyl 8-[(1R,2R)-2-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate

C24H39FO5 — CID 57072275

IUPACethyl 8-[(1R,2R)-2-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate
SMILESCCCCC(O)(CF)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)C(=O)OCC
InChIInChI=1S/C24H39FO5/c1-3-5-16-24(29,18-25)17-10-11-19-14-15-21(26)20(19)12-8-6-7-9-13-22(27)23(28)30-4-2/h10-11,19-20,29H,3-9,12-18H2,1-2H3/t19-,20+,24?/m0/s1
InChIKeyPKJMCAUTKUTAGA-ZPVKFHTISA-N
MW426.57 g/mol
LogP4.89
Rot. Bonds16

About ethyl 8-[(1R,2R)-2-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate

ethyl 8-[(1R,2R)-2-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate (PubChem CID 57072275) has the molecular formula C24H39FO5 and a molecular weight of 426.57 g/mol. Its IUPAC name is ethyl 8-[(1R,2R)-2-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate.

Molecular Properties

Compound Nameethyl 8-[(1R,2R)-2-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate
PubChem CID57072275
Molecular FormulaC24H39FO5
Molecular Weight426.57 g/mol
Exact Mass426.28
IUPAC Nameethyl 8-[(1R,2R)-2-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate
SMILESCCCCC(O)(CF)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)C(=O)OCC
InChIInChI=1S/C24H39FO5/c1-3-5-16-24(29,18-25)17-10-11-19-14-15-21(26)20(19)12-8-6-7-9-13-22(27)23(28)30-4-2/h10-11,19-20,29H,3-9,12-18H2,1-2H3/t19-,20+,24?/m0/s1
InChIKeyPKJMCAUTKUTAGA-ZPVKFHTISA-N
XLogP4.89
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 8-[(1R,2R)-2-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate with MolForge

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Launch Full Analysis

Related Compounds

(13E)-16-Hydroxy-16-methyl-9-oxoprost-13-en-1-oic acid
CID 90673938
methyl (E)-4-fluoro-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate
CID 44301631
ethyl 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate
CID 90672546
2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid
CID 90672547
4-Fluoroenisoprost
CID 6449822
Methyl 12-acetylricinoleate
CID 88408070
(Z)-7-[(1S,2R)-2-[(3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid
CID 42606914
(Z)-7-[(1R,2R)-2-[(2R,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid
CID 42606915
(Z)-7-[(1R,2R)-2-[(2S,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid
CID 42606916
7-[(1R,2R)-2-(5,5-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid
CID 53647858
2-fluoro-2-hydroxy-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid
CID 53664113
7-[(1S,2S)-2-[3-(dihydroxymethyl)octa-1,5-dienyl]cyclopentyl]-2-fluoroheptanoic acid
CID 53676902

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(1R,2R)-2-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate?
The IUPAC name of ethyl 8-[(1R,2R)-2-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate (CID 57072275) is ethyl 8-[(1R,2R)-2-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate.
What is the SMILES notation for ethyl 8-[(1R,2R)-2-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate?
The canonical SMILES for ethyl 8-[(1R,2R)-2-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate is CCCCC(O)(CF)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)C(=O)OCC.
What is the InChIKey of ethyl 8-[(1R,2R)-2-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate?
The InChIKey is PKJMCAUTKUTAGA-ZPVKFHTISA-N. The full InChI is InChI=1S/C24H39FO5/c1-3-5-16-24(29,18-25)17-10-11-19-14-15-21(26)20(19)12-8-6-7-9-13-22(27)23(28)30-4-2/h10-11,19-20,29H,3-9,12-18H2,1-2H3/t19-,20+,24?/m0/s1.
What are the key properties of ethyl 8-[(1R,2R)-2-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate?
ethyl 8-[(1R,2R)-2-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate has a molecular weight of 426.57 g/mol, XLogP of 4.89, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(1R,2R)-2-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate is sourced from PubChem (CID 57072275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).