propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopent-3-en-1-yl]heptanoate

C23H38F2O4 — CID 58749576

IUPACpropan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopent-3-en-1-yl]heptanoate
SMILESCCCCC(F)(F)C(O)CC[C@H]1C=CC(=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/h12,14,17-19,21,27H,4-11,13,15-16H2,1-3H3/t18-,19-,21?/m1/s1
InChIKeyMIBDKDNGUVGXFX-AQFHOAJTSA-N
MW416.55 g/mol
LogP5.62
Rot. Bonds15

About propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopent-3-en-1-yl]heptanoate

propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopent-3-en-1-yl]heptanoate (PubChem CID 58749576) has the molecular formula C23H38F2O4 and a molecular weight of 416.55 g/mol. Its IUPAC name is propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopent-3-en-1-yl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopent-3-en-1-yl]heptanoate
PubChem CID58749576
Molecular FormulaC23H38F2O4
Molecular Weight416.55 g/mol
Exact Mass416.27
IUPAC Namepropan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopent-3-en-1-yl]heptanoate
SMILESCCCCC(F)(F)C(O)CC[C@H]1C=CC(=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/h12,14,17-19,21,27H,4-11,13,15-16H2,1-3H3/t18-,19-,21?/m1/s1
InChIKeyMIBDKDNGUVGXFX-AQFHOAJTSA-N
XLogP5.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
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 7-[(1R,2S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopent-3-en-1-yl]heptanoate?
The IUPAC name of propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopent-3-en-1-yl]heptanoate (CID 58749576) is propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopent-3-en-1-yl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopent-3-en-1-yl]heptanoate?
The canonical SMILES for propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopent-3-en-1-yl]heptanoate is CCCCC(F)(F)C(O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopent-3-en-1-yl]heptanoate?
The InChIKey is MIBDKDNGUVGXFX-AQFHOAJTSA-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/h12,14,17-19,21,27H,4-11,13,15-16H2,1-3H3/t18-,19-,21?/m1/s1.
What are the key properties of propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopent-3-en-1-yl]heptanoate?
propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopent-3-en-1-yl]heptanoate has a molecular weight of 416.55 g/mol, XLogP of 5.62, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopent-3-en-1-yl]heptanoate is sourced from PubChem (CID 58749576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).