3-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]propanoic acid

C16H26O5 — CID 52921880

IUPAC3-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]propanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCC(=O)O
InChIInChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h6-7,11-13,15,17,19H,2-5,8-10H2,1H3,(H,20,21)/b7-6+/t11-,12+,13+,15-/m0/s1
InChIKeyWWXNENYSZDYEHL-GLANRUKVSA-N
MW298.38 g/mol
LogP1.91
Rot. Bonds9

About 3-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]propanoic acid

3-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]propanoic acid (PubChem CID 52921880) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]propanoic acid
PubChem CID52921880
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name3-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]propanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCC(=O)O
InChIInChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h6-7,11-13,15,17,19H,2-5,8-10H2,1H3,(H,20,21)/b7-6+/t11-,12+,13+,15-/m0/s1
InChIKeyWWXNENYSZDYEHL-GLANRUKVSA-N
XLogP1.91
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.91
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 3-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]propanoic acid?
The IUPAC name of 3-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]propanoic acid (CID 52921880) is 3-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]propanoic acid.
What is the SMILES notation for 3-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]propanoic acid?
The canonical SMILES for 3-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]propanoic acid is CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]propanoic acid?
The InChIKey is WWXNENYSZDYEHL-GLANRUKVSA-N. The full InChI is InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h6-7,11-13,15,17,19H,2-5,8-10H2,1H3,(H,20,21)/b7-6+/t11-,12+,13+,15-/m0/s1.
What are the key properties of 3-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]propanoic acid?
3-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]propanoic acid has a molecular weight of 298.38 g/mol, XLogP of 1.91, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]propanoic acid is sourced from PubChem (CID 52921880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).