methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate

C24H41NO3 — CID 154068139

IUPACmethyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)N1CCCC1C(=O)OC
InChIInChI=1S/C24H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(26)25-21-18-19-22(25)24(27)28-2/h7-8,10-11,22H,3-6,9,12-21H2,1-2H3
InChIKeySGGPAMPJEMRVHL-UHFFFAOYSA-N
MW391.60 g/mol
LogP5.96
Rot. Bonds15

About methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate

methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate (PubChem CID 154068139) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate
PubChem CID154068139
Molecular FormulaC24H41NO3
Molecular Weight391.60 g/mol
Exact Mass391.31
IUPAC Namemethyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)N1CCCC1C(=O)OC
InChIInChI=1S/C24H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(26)25-21-18-19-22(25)24(27)28-2/h7-8,10-11,22H,3-6,9,12-21H2,1-2H3
InChIKeySGGPAMPJEMRVHL-UHFFFAOYSA-N
XLogP5.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 55.96
H-Bond Donors ≤ 50
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

methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
CID 70363053
(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 (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 22294726
methyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate
CID 123723615
potassium (2S)-1-tetradecanoylpyrrolidine-2-carboxylate
CID 177344572
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
methyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate
CID 112729164
(7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one
CID 91705178
methyl 1-(2-oxononanoyl)piperidine-2-carboxylate
CID 146178879
(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypyrrolidine-2-carboxylic acid
CID 67895337

Frequently Asked Questions

What is the IUPAC name of methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate (CID 154068139) is methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate is CCCCCC=CCC=CCCCCCCCC(=O)N1CCCC1C(=O)OC.
What is the InChIKey of methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate?
The InChIKey is SGGPAMPJEMRVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(26)25-21-18-19-22(25)24(27)28-2/h7-8,10-11,22H,3-6,9,12-21H2,1-2H3.
What are the key properties of methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate?
methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate has a molecular weight of 391.60 g/mol, XLogP of 5.96, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 154068139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).