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

C19H33NO4 — CID 6453527

IUPAC7-[(2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCCCC[C@@H](O)/C=C/[C@@H]1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C19H33NO4/c1-2-3-6-9-17(21)13-11-16-12-14-18(22)20(16)15-8-5-4-7-10-19(23)24/h11,13,16-17,21H,2-10,12,14-15H2,1H3,(H,23,24)/b13-11+/t16-,17-/m1/s1
InChIKeyXOPMUDZOEKPBQZ-HZTRFMAJSA-N
MW339.48 g/mol
LogP3.51
Rot. Bonds13

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

7-[(2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 6453527) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is 7-[(2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID6453527
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Name7-[(2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCCCC[C@@H](O)/C=C/[C@@H]1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C19H33NO4/c1-2-3-6-9-17(21)13-11-16-12-14-18(22)20(16)15-8-5-4-7-10-19(23)24/h11,13,16-17,21H,2-10,12,14-15H2,1H3,(H,23,24)/b13-11+/t16-,17-/m1/s1
InChIKeyXOPMUDZOEKPBQZ-HZTRFMAJSA-N
XLogP3.51
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.51
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 7-[(2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 6453527) is 7-[(2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is CCCCC[C@@H](O)/C=C/[C@@H]1CCC(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[(2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is XOPMUDZOEKPBQZ-HZTRFMAJSA-N. The full InChI is InChI=1S/C19H33NO4/c1-2-3-6-9-17(21)13-11-16-12-14-18(22)20(16)15-8-5-4-7-10-19(23)24/h11,13,16-17,21H,2-10,12,14-15H2,1H3,(H,23,24)/b13-11+/t16-,17-/m1/s1.
What are the key properties of 7-[(2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[(2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 339.48 g/mol, XLogP of 3.51, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 6453527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).