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

C23H40F2O4 — CID 123300564

IUPACpropan-2-yl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(O)CCC1CCC(=O)C1CCCCCCC(=O)OC(C)C
InChIInChI=1S/C23H40F2O4/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/h17-19,21,27H,4-16H2,1-3H3
InChIKeyOXERHZMJFCMGDD-UHFFFAOYSA-N
MW418.57 g/mol
LogP5.84
Rot. Bonds15

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

propan-2-yl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopentyl]heptanoate (PubChem CID 123300564) has the molecular formula C23H40F2O4 and a molecular weight of 418.57 g/mol. Its IUPAC name is propan-2-yl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
PubChem CID123300564
Molecular FormulaC23H40F2O4
Molecular Weight418.57 g/mol
Exact Mass418.29
IUPAC Namepropan-2-yl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(O)CCC1CCC(=O)C1CCCCCCC(=O)OC(C)C
InChIInChI=1S/C23H40F2O4/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/h17-19,21,27H,4-16H2,1-3H3
InChIKeyOXERHZMJFCMGDD-UHFFFAOYSA-N
XLogP5.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.84
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-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopentyl]heptanoate?
The IUPAC name of propan-2-yl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopentyl]heptanoate (CID 123300564) is propan-2-yl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopentyl]heptanoate?
The canonical SMILES for propan-2-yl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopentyl]heptanoate is CCCCC(F)(F)C(O)CCC1CCC(=O)C1CCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopentyl]heptanoate?
The InChIKey is OXERHZMJFCMGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F2O4/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/h17-19,21,27H,4-16H2,1-3H3.
What are the key properties of propan-2-yl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopentyl]heptanoate?
propan-2-yl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopentyl]heptanoate has a molecular weight of 418.57 g/mol, XLogP of 5.84, 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-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 123300564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).