(1-octadeca-9,12-dienoxy-1-oxooctan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate

C31H53NO5 — CID 54239764

IUPAC(1-octadeca-9,12-dienoxy-1-oxooctan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCC=CCC=CCCCCCCCCOC(=O)C(CCCCCC)OC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C31H53NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-26-36-31(35)28(23-21-8-6-4-2)37-30(34)27-24-25-29(33)32-27/h10-11,13-14,27-28H,3-9,12,15-26H2,1-2H3,(H,32,33)/t27-,28?/m0/s1
InChIKeyQPEAMUHHKQDNQC-MBMZGMDYSA-N
MW519.77 g/mol
LogP7.50
Rot. Bonds23

About (1-octadeca-9,12-dienoxy-1-oxooctan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate

(1-octadeca-9,12-dienoxy-1-oxooctan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 54239764) has the molecular formula C31H53NO5 and a molecular weight of 519.77 g/mol. Its IUPAC name is (1-octadeca-9,12-dienoxy-1-oxooctan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(1-octadeca-9,12-dienoxy-1-oxooctan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID54239764
Molecular FormulaC31H53NO5
Molecular Weight519.77 g/mol
Exact Mass519.39
IUPAC Name(1-octadeca-9,12-dienoxy-1-oxooctan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCC=CCC=CCCCCCCCCOC(=O)C(CCCCCC)OC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C31H53NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-26-36-31(35)28(23-21-8-6-4-2)37-30(34)27-24-25-29(33)32-27/h10-11,13-14,27-28H,3-9,12,15-26H2,1-2H3,(H,32,33)/t27-,28?/m0/s1
InChIKeyQPEAMUHHKQDNQC-MBMZGMDYSA-N
XLogP7.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.77
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1-octadeca-9,12-dienoxy-1-oxooctan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate with MolForge

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Related Compounds

[(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316391
[(E)-icos-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316360
[(E)-icos-15-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316362
[(E)-octadec-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316325
[(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316300
dodec-4-enyl 5-oxopyrrolidine-2-carboxylate
CID 54310803
2-[(2S)-5-oxopyrrolidine-2-carbonyl]oxynonanoic acid
CID 67829942
[(E)-tridec-9-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316252
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771
heptyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840773
nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 160824087

Frequently Asked Questions

What is the IUPAC name of (1-octadeca-9,12-dienoxy-1-oxooctan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of (1-octadeca-9,12-dienoxy-1-oxooctan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate (CID 54239764) is (1-octadeca-9,12-dienoxy-1-oxooctan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for (1-octadeca-9,12-dienoxy-1-oxooctan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for (1-octadeca-9,12-dienoxy-1-oxooctan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate is CCCCCC=CCC=CCCCCCCCCOC(=O)C(CCCCCC)OC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of (1-octadeca-9,12-dienoxy-1-oxooctan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is QPEAMUHHKQDNQC-MBMZGMDYSA-N. The full InChI is InChI=1S/C31H53NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-26-36-31(35)28(23-21-8-6-4-2)37-30(34)27-24-25-29(33)32-27/h10-11,13-14,27-28H,3-9,12,15-26H2,1-2H3,(H,32,33)/t27-,28?/m0/s1.
What are the key properties of (1-octadeca-9,12-dienoxy-1-oxooctan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate?
(1-octadeca-9,12-dienoxy-1-oxooctan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 519.77 g/mol, XLogP of 7.50, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-octadeca-9,12-dienoxy-1-oxooctan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 54239764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).