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

C24H38F2O5 — CID 57018289

IUPACethyl 8-[(1R,2R)-2-[4-(difluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate
SMILESCCCCC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)C(=O)OCC)C(F)F
InChIInChI=1S/C24H38F2O5/c1-3-5-16-24(30,23(25)26)17-10-11-18-14-15-20(27)19(18)12-8-6-7-9-13-21(28)22(29)31-4-2/h10-11,18-19,23,30H,3-9,12-17H2,1-2H3/t18-,19+,24?/m0/s1
InChIKeyJMAQDQPPUOVZLE-ZJWBFHOUSA-N
MW444.56 g/mol
LogP5.19
Rot. Bonds16

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

ethyl 8-[(1R,2R)-2-[4-(difluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate (PubChem CID 57018289) has the molecular formula C24H38F2O5 and a molecular weight of 444.56 g/mol. Its IUPAC name is ethyl 8-[(1R,2R)-2-[4-(difluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate.

Molecular Properties

Compound Nameethyl 8-[(1R,2R)-2-[4-(difluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate
PubChem CID57018289
Molecular FormulaC24H38F2O5
Molecular Weight444.56 g/mol
Exact Mass444.27
IUPAC Nameethyl 8-[(1R,2R)-2-[4-(difluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate
SMILESCCCCC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)C(=O)OCC)C(F)F
InChIInChI=1S/C24H38F2O5/c1-3-5-16-24(30,23(25)26)17-10-11-18-14-15-20(27)19(18)12-8-6-7-9-13-21(28)22(29)31-4-2/h10-11,18-19,23,30H,3-9,12-17H2,1-2H3/t18-,19+,24?/m0/s1
InChIKeyJMAQDQPPUOVZLE-ZJWBFHOUSA-N
XLogP5.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.19
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-(difluoromethyl)-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
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
isopropyl (Z)-7-{(1R)-(2R,3R)-2-(5,5-difluoro-4-oxooctyl)-5-oxo-3-hydroxycylopentyl}-hept-5-enoate
CID 15200559
propan-2-yl (E)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 15200560
propan-2-yl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 53734698
ethyl (3aR,9S,10aR)-10,10-difluoro-9-hydroxy-10a-octyl-3-oxo-1,2,3a,4,7,8-hexahydrocyclopenta[9]annulene-9-carboxylate
CID 53812560
7-[(1R,2R)-2-dec-1-enyl-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid
CID 53859328
2-hydroxy-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(trifluoromethyl)heptanoic acid
CID 53995295
ethyl 2-fluoro-2-hydroxy-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate
CID 54059130
2-(fluoromethoxy)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoic acid
CID 54093746
(2R)-7-[(1R,2R,3R)-2-(4,4-difluorooct-1-enyl)-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54295781

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(1R,2R)-2-[4-(difluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate?
The IUPAC name of ethyl 8-[(1R,2R)-2-[4-(difluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate (CID 57018289) is ethyl 8-[(1R,2R)-2-[4-(difluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate.
What is the SMILES notation for ethyl 8-[(1R,2R)-2-[4-(difluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate?
The canonical SMILES for ethyl 8-[(1R,2R)-2-[4-(difluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate is CCCCC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)C(=O)OCC)C(F)F.
What is the InChIKey of ethyl 8-[(1R,2R)-2-[4-(difluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate?
The InChIKey is JMAQDQPPUOVZLE-ZJWBFHOUSA-N. The full InChI is InChI=1S/C24H38F2O5/c1-3-5-16-24(30,23(25)26)17-10-11-18-14-15-20(27)19(18)12-8-6-7-9-13-21(28)22(29)31-4-2/h10-11,18-19,23,30H,3-9,12-17H2,1-2H3/t18-,19+,24?/m0/s1.
What are the key properties of ethyl 8-[(1R,2R)-2-[4-(difluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate?
ethyl 8-[(1R,2R)-2-[4-(difluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate has a molecular weight of 444.56 g/mol, XLogP of 5.19, 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-(difluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate is sourced from PubChem (CID 57018289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).