(Z)-7-[(1R,2R,3R)-2-[(4S)-5,5-difluoro-4-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid

C21H34F2O4 — CID 67703164

IUPAC(Z)-7-[(1R,2R,3R)-2-[(4S)-5,5-difluoro-4-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCC(F)(F)[C@@H](O)CCC[C@@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C21H34F2O4/c1-3-13-21(22,23)19(25)11-8-10-16-15(2)14-18(24)17(16)9-6-4-5-7-12-20(26)27/h4,6,15-17,19,25H,3,5,7-14H2,1-2H3,(H,26,27)/b6-4-/t15-,16-,17-,19+/m1/s1
InChIKeyORUIKKYNVXIBIR-GKBKWXGZSA-N
MW388.50 g/mol
LogP5.00
Rot. Bonds13

About (Z)-7-[(1R,2R,3R)-2-[(4S)-5,5-difluoro-4-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R)-2-[(4S)-5,5-difluoro-4-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 67703164) has the molecular formula C21H34F2O4 and a molecular weight of 388.50 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-2-[(4S)-5,5-difluoro-4-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R)-2-[(4S)-5,5-difluoro-4-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID67703164
Molecular FormulaC21H34F2O4
Molecular Weight388.50 g/mol
Exact Mass388.24
IUPAC Name(Z)-7-[(1R,2R,3R)-2-[(4S)-5,5-difluoro-4-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCC(F)(F)[C@@H](O)CCC[C@@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C21H34F2O4/c1-3-13-21(22,23)19(25)11-8-10-16-15(2)14-18(24)17(16)9-6-4-5-7-12-20(26)27/h4,6,15-17,19,25H,3,5,7-14H2,1-2H3,(H,26,27)/b6-4-/t15-,16-,17-,19+/m1/s1
InChIKeyORUIKKYNVXIBIR-GKBKWXGZSA-N
XLogP5.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(4S)-5,5-difluoro-4-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(4S)-5,5-difluoro-4-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid (CID 67703164) is (Z)-7-[(1R,2R,3R)-2-[(4S)-5,5-difluoro-4-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R)-2-[(4S)-5,5-difluoro-4-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R)-2-[(4S)-5,5-difluoro-4-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid is CCCC(F)(F)[C@@H](O)CCC[C@@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R,2R,3R)-2-[(4S)-5,5-difluoro-4-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is ORUIKKYNVXIBIR-GKBKWXGZSA-N. The full InChI is InChI=1S/C21H34F2O4/c1-3-13-21(22,23)19(25)11-8-10-16-15(2)14-18(24)17(16)9-6-4-5-7-12-20(26)27/h4,6,15-17,19,25H,3,5,7-14H2,1-2H3,(H,26,27)/b6-4-/t15-,16-,17-,19+/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R)-2-[(4S)-5,5-difluoro-4-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R)-2-[(4S)-5,5-difluoro-4-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 388.50 g/mol, XLogP of 5.00, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R)-2-[(4S)-5,5-difluoro-4-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 67703164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).