methyl (Z)-7-[(1R,2S,3R)-2-(5,5-difluoro-4-oxooctyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate

C22H34F2O4 — CID 15200561

IUPACmethyl (Z)-7-[(1R,2S,3R)-2-(5,5-difluoro-4-oxooctyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate
SMILESCCCC(F)(F)C(=O)CCC[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C22H34F2O4/c1-4-14-22(23,24)20(26)12-9-11-17-16(2)15-19(25)18(17)10-7-5-6-8-13-21(27)28-3/h5,7,16-18H,4,6,8-15H2,1-3H3/b7-5-/t16-,17+,18-/m1/s1
InChIKeyGPRZCRZUAAKEQA-IEANYPGHSA-N
MW400.51 g/mol
LogP5.29
Rot. Bonds13

About methyl (Z)-7-[(1R,2S,3R)-2-(5,5-difluoro-4-oxooctyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2S,3R)-2-(5,5-difluoro-4-oxooctyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate (PubChem CID 15200561) has the molecular formula C22H34F2O4 and a molecular weight of 400.51 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S,3R)-2-(5,5-difluoro-4-oxooctyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2S,3R)-2-(5,5-difluoro-4-oxooctyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate
PubChem CID15200561
Molecular FormulaC22H34F2O4
Molecular Weight400.51 g/mol
Exact Mass400.24
IUPAC Namemethyl (Z)-7-[(1R,2S,3R)-2-(5,5-difluoro-4-oxooctyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate
SMILESCCCC(F)(F)C(=O)CCC[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C22H34F2O4/c1-4-14-22(23,24)20(26)12-9-11-17-16(2)15-19(25)18(17)10-7-5-6-8-13-21(27)28-3/h5,7,16-18H,4,6,8-15H2,1-3H3/b7-5-/t16-,17+,18-/m1/s1
InChIKeyGPRZCRZUAAKEQA-IEANYPGHSA-N
XLogP5.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 55.29
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2S,3R)-2-(5,5-difluoro-4-oxooctyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2S,3R)-2-(5,5-difluoro-4-oxooctyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate (CID 15200561) is methyl (Z)-7-[(1R,2S,3R)-2-(5,5-difluoro-4-oxooctyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2S,3R)-2-(5,5-difluoro-4-oxooctyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2S,3R)-2-(5,5-difluoro-4-oxooctyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate is CCCC(F)(F)C(=O)CCC[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (Z)-7-[(1R,2S,3R)-2-(5,5-difluoro-4-oxooctyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is GPRZCRZUAAKEQA-IEANYPGHSA-N. The full InChI is InChI=1S/C22H34F2O4/c1-4-14-22(23,24)20(26)12-9-11-17-16(2)15-19(25)18(17)10-7-5-6-8-13-21(27)28-3/h5,7,16-18H,4,6,8-15H2,1-3H3/b7-5-/t16-,17+,18-/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2S,3R)-2-(5,5-difluoro-4-oxooctyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2S,3R)-2-(5,5-difluoro-4-oxooctyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 400.51 g/mol, XLogP of 5.29, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2S,3R)-2-(5,5-difluoro-4-oxooctyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 15200561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).