methyl 7-[(1R,2Z)-2-(4,4-difluoro-3-oxooctylidene)-5-oxocyclopentyl]heptanoate

C21H32F2O4 — CID 66826969

IUPACmethyl 7-[(1R,2Z)-2-(4,4-difluoro-3-oxooctylidene)-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)C/C=C1/CCC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H32F2O4/c1-3-4-15-21(22,23)19(25)14-12-16-11-13-18(24)17(16)9-7-5-6-8-10-20(26)27-2/h12,17H,3-11,13-15H2,1-2H3/b16-12-/t17-/m1/s1
InChIKeyMZRGQQYSPGRAPL-TXQCQQFXSA-N
MW386.48 g/mol
LogP5.19
Rot. Bonds13

About methyl 7-[(1R,2Z)-2-(4,4-difluoro-3-oxooctylidene)-5-oxocyclopentyl]heptanoate

methyl 7-[(1R,2Z)-2-(4,4-difluoro-3-oxooctylidene)-5-oxocyclopentyl]heptanoate (PubChem CID 66826969) has the molecular formula C21H32F2O4 and a molecular weight of 386.48 g/mol. Its IUPAC name is methyl 7-[(1R,2Z)-2-(4,4-difluoro-3-oxooctylidene)-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2Z)-2-(4,4-difluoro-3-oxooctylidene)-5-oxocyclopentyl]heptanoate
PubChem CID66826969
Molecular FormulaC21H32F2O4
Molecular Weight386.48 g/mol
Exact Mass386.23
IUPAC Namemethyl 7-[(1R,2Z)-2-(4,4-difluoro-3-oxooctylidene)-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)C/C=C1/CCC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H32F2O4/c1-3-4-15-21(22,23)19(25)14-12-16-11-13-18(24)17(16)9-7-5-6-8-10-20(26)27-2/h12,17H,3-11,13-15H2,1-2H3/b16-12-/t17-/m1/s1
InChIKeyMZRGQQYSPGRAPL-TXQCQQFXSA-N
XLogP5.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 55.19
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 7-[(1R,2Z)-2-(4,4-difluoro-3-oxooctylidene)-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2Z)-2-(4,4-difluoro-3-oxooctylidene)-5-oxocyclopentyl]heptanoate (CID 66826969) is methyl 7-[(1R,2Z)-2-(4,4-difluoro-3-oxooctylidene)-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2Z)-2-(4,4-difluoro-3-oxooctylidene)-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2Z)-2-(4,4-difluoro-3-oxooctylidene)-5-oxocyclopentyl]heptanoate is CCCCC(F)(F)C(=O)C/C=C1/CCC(=O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2Z)-2-(4,4-difluoro-3-oxooctylidene)-5-oxocyclopentyl]heptanoate?
The InChIKey is MZRGQQYSPGRAPL-TXQCQQFXSA-N. The full InChI is InChI=1S/C21H32F2O4/c1-3-4-15-21(22,23)19(25)14-12-16-11-13-18(24)17(16)9-7-5-6-8-10-20(26)27-2/h12,17H,3-11,13-15H2,1-2H3/b16-12-/t17-/m1/s1.
What are the key properties of methyl 7-[(1R,2Z)-2-(4,4-difluoro-3-oxooctylidene)-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2Z)-2-(4,4-difluoro-3-oxooctylidene)-5-oxocyclopentyl]heptanoate has a molecular weight of 386.48 g/mol, XLogP of 5.19, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2Z)-2-(4,4-difluoro-3-oxooctylidene)-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 66826969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).