7-[2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopenten-1-yl]heptanoic acid

C22H34F2O4 — CID 90692630

IUPAC7-[2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopenten-1-yl]heptanoic acid
SMILESCCCCCCC(F)(F)C(=O)CCC1=C(CCCCCCC(=O)O)C(=O)CC1
InChIInChI=1S/C22H34F2O4/c1-2-3-4-9-16-22(23,24)20(26)15-13-17-12-14-19(25)18(17)10-7-5-6-8-11-21(27)28/h2-16H2,1H3,(H,27,28)
InChIKeyJFFXJBUUNZSFBB-UHFFFAOYSA-N
MW400.51 g/mol
LogP6.03
Rot. Bonds16

About 7-[2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopenten-1-yl]heptanoic acid

7-[2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopenten-1-yl]heptanoic acid (PubChem CID 90692630) has the molecular formula C22H34F2O4 and a molecular weight of 400.51 g/mol. Its IUPAC name is 7-[2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopenten-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopenten-1-yl]heptanoic acid
PubChem CID90692630
Molecular FormulaC22H34F2O4
Molecular Weight400.51 g/mol
Exact Mass400.24
IUPAC Name7-[2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopenten-1-yl]heptanoic acid
SMILESCCCCCCC(F)(F)C(=O)CCC1=C(CCCCCCC(=O)O)C(=O)CC1
InChIInChI=1S/C22H34F2O4/c1-2-3-4-9-16-22(23,24)20(26)15-13-17-12-14-19(25)18(17)10-7-5-6-8-11-21(27)28/h2-16H2,1H3,(H,27,28)
InChIKeyJFFXJBUUNZSFBB-UHFFFAOYSA-N
XLogP6.03
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopenten-1-yl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 12906151
CID 12906151
CID 171119992
CID 171119992
CID 601683
CID 601683
CID 53889038
CID 53889038
CID 87565231
CID 87565231
CID 87770049
CID 87770049
CID 90754310
CID 90754310
CID 91024634
CID 91024634
CID 91231526
CID 91231526
CID 91281633
CID 91281633
CID 91286510
CID 91286510
CID 91397376
CID 91397376

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopenten-1-yl]heptanoic acid?
The IUPAC name of 7-[2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopenten-1-yl]heptanoic acid (CID 90692630) is 7-[2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopenten-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopenten-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopenten-1-yl]heptanoic acid is CCCCCCC(F)(F)C(=O)CCC1=C(CCCCCCC(=O)O)C(=O)CC1.
What is the InChIKey of 7-[2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopenten-1-yl]heptanoic acid?
The InChIKey is JFFXJBUUNZSFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F2O4/c1-2-3-4-9-16-22(23,24)20(26)15-13-17-12-14-19(25)18(17)10-7-5-6-8-11-21(27)28/h2-16H2,1H3,(H,27,28).
What are the key properties of 7-[2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopenten-1-yl]heptanoic acid?
7-[2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopenten-1-yl]heptanoic acid has a molecular weight of 400.51 g/mol, XLogP of 6.03, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopenten-1-yl]heptanoic acid is sourced from PubChem (CID 90692630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).