propan-2-yl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate

C25H40F2O4 — CID 58749570

IUPACpropan-2-yl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate
SMILESCCCCC(F)(F)C(=O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C25H40F2O4/c1-4-5-18-25(26,27)23(29)17-15-20-14-16-22(28)21(20)12-10-8-6-7-9-11-13-24(30)31-19(2)3/h14,16,19-21H,4-13,15,17-18H2,1-3H3/t20-,21-/m1/s1
InChIKeyWURMAKHAMAFZDL-NHCUHLMSSA-N
MW442.59 g/mol
LogP6.60
Rot. Bonds17

About propan-2-yl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate

propan-2-yl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate (PubChem CID 58749570) has the molecular formula C25H40F2O4 and a molecular weight of 442.59 g/mol. Its IUPAC name is propan-2-yl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate.

Molecular Properties

Compound Namepropan-2-yl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate
PubChem CID58749570
Molecular FormulaC25H40F2O4
Molecular Weight442.59 g/mol
Exact Mass442.29
IUPAC Namepropan-2-yl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate
SMILESCCCCC(F)(F)C(=O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C25H40F2O4/c1-4-5-18-25(26,27)23(29)17-15-20-14-16-22(28)21(20)12-10-8-6-7-9-11-13-24(30)31-19(2)3/h14,16,19-21H,4-13,15,17-18H2,1-3H3/t20-,21-/m1/s1
InChIKeyWURMAKHAMAFZDL-NHCUHLMSSA-N
XLogP6.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate?
The IUPAC name of propan-2-yl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate (CID 58749570) is propan-2-yl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate.
What is the SMILES notation for propan-2-yl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate?
The canonical SMILES for propan-2-yl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate is CCCCC(F)(F)C(=O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate?
The InChIKey is WURMAKHAMAFZDL-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H40F2O4/c1-4-5-18-25(26,27)23(29)17-15-20-14-16-22(28)21(20)12-10-8-6-7-9-11-13-24(30)31-19(2)3/h14,16,19-21H,4-13,15,17-18H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of propan-2-yl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate?
propan-2-yl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate has a molecular weight of 442.59 g/mol, XLogP of 6.60, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate is sourced from PubChem (CID 58749570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).