(E)-7-[(1R,3R)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

C20H32F2O5 — CID 10221994

IUPAC(E)-7-[(1R,3R)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC(F)(F)[C@H](O)CCC1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C20H32F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h4,6,14-15,17-18,24-25H,2-3,5,7-13H2,1H3,(H,26,27)/b6-4+/t14-,15?,17-,18-/m1/s1
InChIKeyHKFMTFQDGDECRS-DTVCFNBASA-N
MW390.47 g/mol
LogP3.72
Rot. Bonds13

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

(E)-7-[(1R,3R)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 10221994) has the molecular formula C20H32F2O5 and a molecular weight of 390.47 g/mol. Its IUPAC name is (E)-7-[(1R,3R)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(1R,3R)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID10221994
Molecular FormulaC20H32F2O5
Molecular Weight390.47 g/mol
Exact Mass390.22
IUPAC Name(E)-7-[(1R,3R)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC(F)(F)[C@H](O)CCC1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C20H32F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h4,6,14-15,17-18,24-25H,2-3,5,7-13H2,1H3,(H,26,27)/b6-4+/t14-,15?,17-,18-/m1/s1
InChIKeyHKFMTFQDGDECRS-DTVCFNBASA-N
XLogP3.72
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (E)-7-[(1R,3R)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(1R,3R)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (CID 10221994) is (E)-7-[(1R,3R)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(1R,3R)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(1R,3R)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is CCCCC(F)(F)[C@H](O)CCC1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O.
What is the InChIKey of (E)-7-[(1R,3R)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is HKFMTFQDGDECRS-DTVCFNBASA-N. The full InChI is InChI=1S/C20H32F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h4,6,14-15,17-18,24-25H,2-3,5,7-13H2,1H3,(H,26,27)/b6-4+/t14-,15?,17-,18-/m1/s1.
What are the key properties of (E)-7-[(1R,3R)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
(E)-7-[(1R,3R)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 390.47 g/mol, XLogP of 3.72, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(1R,3R)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 10221994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).