octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octanoate

C31H57NO4 — CID 54560241

IUPACoctadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CCCCCC)C(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C31H57NO4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-26-36-31(35)27(23-21-8-6-4-2)30(34)28-24-25-29(33)32-28/h27-28H,3-26H2,1-2H3,(H,32,33)/t27?,28-/m0/s1
InChIKeyZQAOKRAFVFHMOI-CPRJBALCSA-N
MW507.80 g/mol
LogP8.23
Rot. Bonds25

About octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octanoate

octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octanoate (PubChem CID 54560241) has the molecular formula C31H57NO4 and a molecular weight of 507.80 g/mol. Its IUPAC name is octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octanoate.

Molecular Properties

Compound Nameoctadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octanoate
PubChem CID54560241
Molecular FormulaC31H57NO4
Molecular Weight507.80 g/mol
Exact Mass507.43
IUPAC Nameoctadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CCCCCC)C(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C31H57NO4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-26-36-31(35)27(23-21-8-6-4-2)30(34)28-24-25-29(33)32-28/h27-28H,3-26H2,1-2H3,(H,32,33)/t27?,28-/m0/s1
InChIKeyZQAOKRAFVFHMOI-CPRJBALCSA-N
XLogP8.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.80
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octadecanoate
CID 22839971
12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate
CID 22839958
tridecyl 5-oxopyrrolidine-2-carboxylate
CID 21282539
nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 160824087
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771
heptyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840773
octyl 5-oxopyrrolidine-2-carboxylate
CID 3861700
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
diicosyl 2-icosylpropanedioate
CID 139968248
[(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316391

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octanoate?
The IUPAC name of octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octanoate (CID 54560241) is octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octanoate.
What is the SMILES notation for octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octanoate?
The canonical SMILES for octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(CCCCCC)C(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octanoate?
The InChIKey is ZQAOKRAFVFHMOI-CPRJBALCSA-N. The full InChI is InChI=1S/C31H57NO4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-26-36-31(35)27(23-21-8-6-4-2)30(34)28-24-25-29(33)32-28/h27-28H,3-26H2,1-2H3,(H,32,33)/t27?,28-/m0/s1.
What are the key properties of octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octanoate?
octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octanoate has a molecular weight of 507.80 g/mol, XLogP of 8.23, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octanoate is sourced from PubChem (CID 54560241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).