propan-2-yl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate

C23H36F2O5 — CID 15200559

IUPACpropan-2-yl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
SMILESCCCC(F)(F)C(=O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(C)C
InChIInChI=1S/C23H36F2O5/c1-4-14-23(24,25)21(28)12-9-11-18-17(19(26)15-20(18)27)10-7-5-6-8-13-22(29)30-16(2)3/h5,7,16-18,20,27H,4,6,8-15H2,1-3H3/b7-5-/t17-,18-,20-/m1/s1
InChIKeyCQJCZHUNKJHUHN-NGROJYTRSA-N
MW430.53 g/mol
LogP4.80
Rot. Bonds14

About propan-2-yl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate (PubChem CID 15200559) has the molecular formula C23H36F2O5 and a molecular weight of 430.53 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
PubChem CID15200559
Molecular FormulaC23H36F2O5
Molecular Weight430.53 g/mol
Exact Mass430.25
IUPAC Namepropan-2-yl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
SMILESCCCC(F)(F)C(=O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(C)C
InChIInChI=1S/C23H36F2O5/c1-4-14-23(24,25)21(28)12-9-11-18-17(19(26)15-20(18)27)10-7-5-6-8-13-22(29)30-16(2)3/h5,7,16-18,20,27H,4,6,8-15H2,1-3H3/b7-5-/t17-,18-,20-/m1/s1
InChIKeyCQJCZHUNKJHUHN-NGROJYTRSA-N
XLogP4.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate (CID 15200559) is propan-2-yl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate is CCCC(F)(F)C(=O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is CQJCZHUNKJHUHN-NGROJYTRSA-N. The full InChI is InChI=1S/C23H36F2O5/c1-4-14-23(24,25)21(28)12-9-11-18-17(19(26)15-20(18)27)10-7-5-6-8-13-22(29)30-16(2)3/h5,7,16-18,20,27H,4,6,8-15H2,1-3H3/b7-5-/t17-,18-,20-/m1/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 430.53 g/mol, XLogP of 4.80, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 15200559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).