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

C21H32F2O4 — CID 57223247

IUPACmethyl 7-[(1R,2R)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCC(F)(F)[C@H](O)CCC[C@@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)OC
InChIInChI=1S/C21H32F2O4/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/h4,6,13-14,16-17,19,25H,3,5,7-12,15H2,1-2H3/t16-,17-,19-/m1/s1
InChIKeyMWCQLCZXRHRGTE-ZHALLVOQSA-N
MW386.48 g/mol
LogP4.61
Rot. Bonds13

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

methyl 7-[(1R,2R)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate (PubChem CID 57223247) has the molecular formula C21H32F2O4 and a molecular weight of 386.48 g/mol. Its IUPAC name is methyl 7-[(1R,2R)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
PubChem CID57223247
Molecular FormulaC21H32F2O4
Molecular Weight386.48 g/mol
Exact Mass386.23
IUPAC Namemethyl 7-[(1R,2R)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCC(F)(F)[C@H](O)CCC[C@@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)OC
InChIInChI=1S/C21H32F2O4/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/h4,6,13-14,16-17,19,25H,3,5,7-12,15H2,1-2H3/t16-,17-,19-/m1/s1
InChIKeyMWCQLCZXRHRGTE-ZHALLVOQSA-N
XLogP4.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 7-[(1R,2R)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2R)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate (CID 57223247) is methyl 7-[(1R,2R)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2R)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2R)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate is CCCC(F)(F)[C@H](O)CCC[C@@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2R)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The InChIKey is MWCQLCZXRHRGTE-ZHALLVOQSA-N. The full InChI is InChI=1S/C21H32F2O4/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/h4,6,13-14,16-17,19,25H,3,5,7-12,15H2,1-2H3/t16-,17-,19-/m1/s1.
What are the key properties of methyl 7-[(1R,2R)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
methyl 7-[(1R,2R)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate has a molecular weight of 386.48 g/mol, XLogP of 4.61, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R)-2-[(4R)-5,5-difluoro-4-hydroxyoctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate is sourced from PubChem (CID 57223247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).