propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate

C23H38F2O4 — CID 11995733

IUPACpropan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC(C)C
InChIInChI=1S/C23H38F2O4/c1-4-5-16-23(24,25)21(27)15-13-18-12-14-20(26)19(18)10-8-6-7-9-11-22(28)29-17(2)3/h17-19H,4-16H2,1-3H3/t18-,19-/m1/s1
InChIKeyYHUKADOSNUPELO-RTBURBONSA-N
MW416.55 g/mol
LogP6.05
Rot. Bonds15

About propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate

propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate (PubChem CID 11995733) has the molecular formula C23H38F2O4 and a molecular weight of 416.55 g/mol. Its IUPAC name is propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate
PubChem CID11995733
Molecular FormulaC23H38F2O4
Molecular Weight416.55 g/mol
Exact Mass416.27
IUPAC Namepropan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC(C)C
InChIInChI=1S/C23H38F2O4/c1-4-5-16-23(24,25)21(27)15-13-18-12-14-20(26)19(18)10-8-6-7-9-11-22(28)29-17(2)3/h17-19H,4-16H2,1-3H3/t18-,19-/m1/s1
InChIKeyYHUKADOSNUPELO-RTBURBONSA-N
XLogP6.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
methane;propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(propan-2-yl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);propan-2-yl 9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoate
CID 160783039
7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid
CID 11996442
7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid
CID 154008029
CID 58749586
CID 58749586
7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid
CID 71245729
(3R)-3-(4,4-difluoro-3-oxooctyl)-2-methylcyclopentan-1-one
CID 129227984
hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796891
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
propan-2-yl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopenten-1-yl]heptanoate
CID 91286510
propan-2-yl 9-[(2R)-2-[(E)-4,4-difluoro-3-oxodec-1-enyl]-3-hydroxy-5-oxocyclopentyl]nonanoate
CID 59958131
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate?
The IUPAC name of propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate (CID 11995733) is propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate?
The canonical SMILES for propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate is CCCCC(F)(F)C(=O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate?
The InChIKey is YHUKADOSNUPELO-RTBURBONSA-N. The full InChI is InChI=1S/C23H38F2O4/c1-4-5-16-23(24,25)21(27)15-13-18-12-14-20(26)19(18)10-8-6-7-9-11-22(28)29-17(2)3/h17-19H,4-16H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate?
propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate has a molecular weight of 416.55 g/mol, XLogP of 6.05, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 11995733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).