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

C23H39NO3 — CID 78122629

IUPAC1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid
SMILESCCCCCC=CCC=CCCCCCCCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C23H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)24-20-17-18-21(24)23(26)27/h6-7,9-10,21H,2-5,8,11-20H2,1H3,(H,26,27)
InChIKeyXWVYHDPBUKJGSQ-UHFFFAOYSA-N
MW377.57 g/mol
LogP5.88
Rot. Bonds15

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

1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid (PubChem CID 78122629) has the molecular formula C23H39NO3 and a molecular weight of 377.57 g/mol. Its IUPAC name is 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid
PubChem CID78122629
Molecular FormulaC23H39NO3
Molecular Weight377.57 g/mol
Exact Mass377.29
IUPAC Name1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid
SMILESCCCCCC=CCC=CCCCCCCCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C23H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)24-20-17-18-21(24)23(26)27/h6-7,9-10,21H,2-5,8,11-20H2,1H3,(H,26,27)
InChIKeyXWVYHDPBUKJGSQ-UHFFFAOYSA-N
XLogP5.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Oleoyl Sarcosine
CID 6912870
(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;hydrochloride
CID 155563302
Oleoyl proline
CID 52922068
2-[methyl-[(E)-octadec-9-enoyl]amino]acetic acid
CID 5879967
(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 87997195
(2S)-1-[(Z)-octadec-9-enoyl]piperidine-2-carboxylic acid
CID 145970431
(2S)-1-[(2E)-14,14-dibromotetradeca-2,13-dienoyl]pyrrolidine-2-carboxylic acid
CID 49797802
(2R)-1-[(2E)-14,14-dibromotetradeca-2,13-dienoyl]pyrrolidine-2-carboxylic acid
CID 49797803
N-Methyl-N-(1-oxo-9-octadecen-1-yl)glycine
CID 61029
Glycine, N-cyclohexyl-N-(1-oxo-9-octadecenyl)-, (Z)-
CID 20836323
N-docosahexaenoyl proline
CID 139207939
N-arachidonoyl proline
CID 139207924

Frequently Asked Questions

What is the IUPAC name of 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid (CID 78122629) is 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid is CCCCCC=CCC=CCCCCCCCC(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid?
The InChIKey is XWVYHDPBUKJGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)24-20-17-18-21(24)23(26)27/h6-7,9-10,21H,2-5,8,11-20H2,1H3,(H,26,27).
What are the key properties of 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid?
1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid has a molecular weight of 377.57 g/mol, XLogP of 5.88, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78122629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).