4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid

C23H39NO4 — CID 74374431

IUPAC4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid
SMILESCCCCCC=CCC=CCCCCCCCC(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C23H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24-19-20(25)18-21(24)23(27)28/h6-7,9-10,20-21,25H,2-5,8,11-19H2,1H3,(H,27,28)
InChIKeyLGPKEVFLXCHSLS-UHFFFAOYSA-N
MW393.57 g/mol
LogP4.85
Rot. Bonds15

About 4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid

4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid (PubChem CID 74374431) has the molecular formula C23H39NO4 and a molecular weight of 393.57 g/mol. Its IUPAC name is 4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid
PubChem CID74374431
Molecular FormulaC23H39NO4
Molecular Weight393.57 g/mol
Exact Mass393.29
IUPAC Name4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid
SMILESCCCCCC=CCC=CCCCCCCCC(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C23H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24-19-20(25)18-21(24)23(27)28/h6-7,9-10,20-21,25H,2-5,8,11-19H2,1H3,(H,27,28)
InChIKeyLGPKEVFLXCHSLS-UHFFFAOYSA-N
XLogP4.85
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.85
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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Related Compounds

1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78122778
(2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol
CID 175485111
1-[(4E,7E,10Z,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 66695423
(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylic acid
CID 71587491
(2S)-1-octadec-9-enoylpyrrolidine-2-carboxylic acid
CID 54443907
(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
CID 52922068
4-methoxy-1-nonanoylpyrrolidine-2-carboxylic acid
CID 43359772
(2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide
CID 11591557
[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-4-[3-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxopropyl]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate
CID 155015622
(2S,4S)-4-hydroxy-1-[4-(methylamino)butanoyl]pyrrolidine-2-carboxylic acid
CID 64712518
(11Z,14Z)-icosa-11,14-dienoyl chloride
CID 124636194
methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate
CID 154068139

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid (CID 74374431) is 4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid is CCCCCC=CCC=CCCCCCCCC(=O)N1CC(O)CC1C(=O)O.
What is the InChIKey of 4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid?
The InChIKey is LGPKEVFLXCHSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24-19-20(25)18-21(24)23(27)28/h6-7,9-10,20-21,25H,2-5,8,11-19H2,1H3,(H,27,28).
What are the key properties of 4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid?
4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid has a molecular weight of 393.57 g/mol, XLogP of 4.85, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 74374431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).