(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypyrrolidine-2-carboxylic acid

C23H39NO4 — CID 67895337

IUPAC(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypyrrolidine-2-carboxylic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)ON1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)28-24-20-17-18-21(24)23(26)27/h6-7,9-10,21H,2-5,8,11-20H2,1H3,(H,26,27)/b7-6-,10-9-/t21-/m0/s1
InChIKeyYNHOGYWWAVWFAW-LUDJYUCKSA-N
MW393.57 g/mol
LogP5.81
Rot. Bonds16

About (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypyrrolidine-2-carboxylic acid

(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypyrrolidine-2-carboxylic acid (PubChem CID 67895337) has the molecular formula C23H39NO4 and a molecular weight of 393.57 g/mol. Its IUPAC name is (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypyrrolidine-2-carboxylic acid
PubChem CID67895337
Molecular FormulaC23H39NO4
Molecular Weight393.57 g/mol
Exact Mass393.29
IUPAC Name(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypyrrolidine-2-carboxylic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)ON1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)28-24-20-17-18-21(24)23(26)27/h6-7,9-10,21H,2-5,8,11-20H2,1H3,(H,26,27)/b7-6-,10-9-/t21-/m0/s1
InChIKeyYNHOGYWWAVWFAW-LUDJYUCKSA-N
XLogP5.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(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
methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate
CID 154068139
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272
methyl octadeca-6,9-dienoate
CID 549027
methyl icosa-8,11,14-trienoate
CID 519411
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid
CID 74374431
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypyrrolidine-2-carboxylic acid (CID 67895337) is (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypyrrolidine-2-carboxylic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)ON1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypyrrolidine-2-carboxylic acid?
The InChIKey is YNHOGYWWAVWFAW-LUDJYUCKSA-N. The full InChI is InChI=1S/C23H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)28-24-20-17-18-21(24)23(26)27/h6-7,9-10,21H,2-5,8,11-20H2,1H3,(H,26,27)/b7-6-,10-9-/t21-/m0/s1.
What are the key properties of (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypyrrolidine-2-carboxylic acid?
(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypyrrolidine-2-carboxylic acid has a molecular weight of 393.57 g/mol, XLogP of 5.81, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67895337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).