1-docosa-4,7,10,13,16,19-hexaenoyl-4-hydroxypyrrolidine-2-carboxylic acid

C27H39NO4 — CID 66690874

IUPAC1-docosa-4,7,10,13,16,19-hexaenoyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C27H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)28-23-24(29)22-25(28)27(31)32/h3-4,6-7,9-10,12-13,15-16,18-19,24-25,29H,2,5,8,11,14,17,20-23H2,1H3,(H,31,32)
InChIKeyZACWGPMSIRFUMQ-UHFFFAOYSA-N
MW441.61 g/mol
LogP5.51
Rot. Bonds15

About 1-docosa-4,7,10,13,16,19-hexaenoyl-4-hydroxypyrrolidine-2-carboxylic acid

1-docosa-4,7,10,13,16,19-hexaenoyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 66690874) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is 1-docosa-4,7,10,13,16,19-hexaenoyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-docosa-4,7,10,13,16,19-hexaenoyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID66690874
Molecular FormulaC27H39NO4
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC Name1-docosa-4,7,10,13,16,19-hexaenoyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C27H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)28-23-24(29)22-25(28)27(31)32/h3-4,6-7,9-10,12-13,15-16,18-19,24-25,29H,2,5,8,11,14,17,20-23H2,1H3,(H,31,32)
InChIKeyZACWGPMSIRFUMQ-UHFFFAOYSA-N
XLogP5.51
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(4E,7E,10Z,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 66695423
4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid
CID 74374431
(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid
CID 57258190
(2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol
CID 175485111
(2S,4R)-1-[3-(ethylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63844036
(2R,4R)-1-(2-ethoxyacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28778390
(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30079769
(2S,4S)-4-hydroxy-1-[4-(methylamino)butanoyl]pyrrolidine-2-carboxylic acid
CID 64712518
(2S,4R)-1-(2-tert-butylsulfanylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28778378
(2S,4S)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713362
(2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 46841621
4-hydroxy-1-[3-(propan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 61157499

Frequently Asked Questions

What is the IUPAC name of 1-docosa-4,7,10,13,16,19-hexaenoyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-docosa-4,7,10,13,16,19-hexaenoyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 66690874) is 1-docosa-4,7,10,13,16,19-hexaenoyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-docosa-4,7,10,13,16,19-hexaenoyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-docosa-4,7,10,13,16,19-hexaenoyl-4-hydroxypyrrolidine-2-carboxylic acid is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N1CC(O)CC1C(=O)O.
What is the InChIKey of 1-docosa-4,7,10,13,16,19-hexaenoyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is ZACWGPMSIRFUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)28-23-24(29)22-25(28)27(31)32/h3-4,6-7,9-10,12-13,15-16,18-19,24-25,29H,2,5,8,11,14,17,20-23H2,1H3,(H,31,32).
What are the key properties of 1-docosa-4,7,10,13,16,19-hexaenoyl-4-hydroxypyrrolidine-2-carboxylic acid?
1-docosa-4,7,10,13,16,19-hexaenoyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 441.61 g/mol, XLogP of 5.51, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-docosa-4,7,10,13,16,19-hexaenoyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66690874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).