methyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate

C21H30F2O4 — CID 57029698

IUPACmethyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCC(F)(F)C(=O)CCC[C@@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)OC
InChIInChI=1S/C21H30F2O4/c1-3-15-21(22,23)19(25)11-8-9-16-13-14-18(24)17(16)10-6-4-5-7-12-20(26)27-2/h4,6,13-14,16-17H,3,5,7-12,15H2,1-2H3/t16-,17-/m1/s1
InChIKeySJTSGONJBIAHKM-IAGOWNOFSA-N
MW384.46 g/mol
LogP4.82
Rot. Bonds13

About methyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate

methyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate (PubChem CID 57029698) has the molecular formula C21H30F2O4 and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
PubChem CID57029698
Molecular FormulaC21H30F2O4
Molecular Weight384.46 g/mol
Exact Mass384.21
IUPAC Namemethyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCC(F)(F)C(=O)CCC[C@@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)OC
InChIInChI=1S/C21H30F2O4/c1-3-15-21(22,23)19(25)11-8-9-16-13-14-18(24)17(16)10-6-4-5-7-12-20(26)27-2/h4,6,13-14,16-17H,3,5,7-12,15H2,1-2H3/t16-,17-/m1/s1
InChIKeySJTSGONJBIAHKM-IAGOWNOFSA-N
XLogP4.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 177470035
methyl (Z)-7-[2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 23426010
methyl (Z)-7-[(1S,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 102278604
(Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 15200557
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate
CID 131718006
7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 71446729
methyl 2-[(1S,5R)-4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 23653801
methyl 4-[(2R,3S)-3-[hydroxy-[(2S)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]methyl]oxiran-2-yl]butanoate
CID 122364732
methyl (E)-7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 6145931
6-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]hexanoic acid
CID 131751254
8-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
CID 157010136

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate (CID 57029698) is methyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate is CCCC(F)(F)C(=O)CCC[C@@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The InChIKey is SJTSGONJBIAHKM-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H30F2O4/c1-3-15-21(22,23)19(25)11-8-9-16-13-14-18(24)17(16)10-6-4-5-7-12-20(26)27-2/h4,6,13-14,16-17H,3,5,7-12,15H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of methyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
methyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate has a molecular weight of 384.46 g/mol, XLogP of 4.82, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate is sourced from PubChem (CID 57029698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).