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

C22H31NO4 — CID 11337781

IUPAC3-[3-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCc1cccc(C(=O)O)c1
InChIInChI=1S/C22H31NO4/c1-2-3-4-10-20(24)13-11-19-12-14-21(25)23(19)15-6-8-17-7-5-9-18(16-17)22(26)27/h5,7,9,11,13,16,19-20,24H,2-4,6,8,10,12,14-15H2,1H3,(H,26,27)/b13-11+/t19-,20-/m0/s1
InChIKeySUKPQDCQTRREQV-IALFWVKVSA-N
MW373.49 g/mol
LogP3.81
Rot. Bonds11

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

3-[3-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid (PubChem CID 11337781) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is 3-[3-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid
PubChem CID11337781
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name3-[3-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCc1cccc(C(=O)O)c1
InChIInChI=1S/C22H31NO4/c1-2-3-4-10-20(24)13-11-19-12-14-21(25)23(19)15-6-8-17-7-5-9-18(16-17)22(26)27/h5,7,9,11,13,16,19-20,24H,2-4,6,8,10,12,14-15H2,1H3,(H,26,27)/b13-11+/t19-,20-/m0/s1
InChIKeySUKPQDCQTRREQV-IALFWVKVSA-N
XLogP3.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.81
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 3-[3-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid?
The IUPAC name of 3-[3-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid (CID 11337781) is 3-[3-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid.
What is the SMILES notation for 3-[3-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid?
The canonical SMILES for 3-[3-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid is CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid?
The InChIKey is SUKPQDCQTRREQV-IALFWVKVSA-N. The full InChI is InChI=1S/C22H31NO4/c1-2-3-4-10-20(24)13-11-19-12-14-21(25)23(19)15-6-8-17-7-5-9-18(16-17)22(26)27/h5,7,9,11,13,16,19-20,24H,2-4,6,8,10,12,14-15H2,1H3,(H,26,27)/b13-11+/t19-,20-/m0/s1.
What are the key properties of 3-[3-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid?
3-[3-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid has a molecular weight of 373.49 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid is sourced from PubChem (CID 11337781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).