7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid

C20H36O4 — CID 5283069

IUPAC7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1CC[C@H](O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H36O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-19,21-22H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+,19-/m0/s1
InChIKeyHYBPXYQCXNOTFK-DUSCRHDRSA-N
MW340.50 g/mol
LogP4.30
Rot. Bonds13

About 7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid

7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid (PubChem CID 5283069) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
PubChem CID5283069
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1CC[C@H](O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H36O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-19,21-22H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+,19-/m0/s1
InChIKeyHYBPXYQCXNOTFK-DUSCRHDRSA-N
XLogP4.30
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.30
H-Bond Donors ≤ 53
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 7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid (CID 5283069) is 7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid is CCCCC[C@H](O)/C=C/[C@H]1CC[C@H](O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid?
The InChIKey is HYBPXYQCXNOTFK-DUSCRHDRSA-N. The full InChI is InChI=1S/C20H36O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-19,21-22H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+,19-/m0/s1.
What are the key properties of 7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid?
7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid has a molecular weight of 340.50 g/mol, XLogP of 4.30, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 5283069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).