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

C41H77NO4 — CID 22839971

IUPACoctadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octadecanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCCCC)C(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C41H77NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-36-46-41(45)37(40(44)38-34-35-39(43)42-38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3,(H,42,43)/t37?,38-/m0/s1
InChIKeyZQAOZPRJLRANGC-OALPUDEUSA-N
MW648.07 g/mol
LogP12.13
Rot. Bonds35

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

octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octadecanoate (PubChem CID 22839971) has the molecular formula C41H77NO4 and a molecular weight of 648.07 g/mol. Its IUPAC name is octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octadecanoate.

Molecular Properties

Compound Nameoctadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octadecanoate
PubChem CID22839971
Molecular FormulaC41H77NO4
Molecular Weight648.07 g/mol
Exact Mass647.59
IUPAC Nameoctadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octadecanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCCCC)C(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C41H77NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-36-46-41(45)37(40(44)38-34-35-39(43)42-38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3,(H,42,43)/t37?,38-/m0/s1
InChIKeyZQAOZPRJLRANGC-OALPUDEUSA-N
XLogP12.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.07
LogP ≤ 512.13
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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Frequently Asked Questions

What is the IUPAC name of octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octadecanoate?
The IUPAC name of octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octadecanoate (CID 22839971) is octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octadecanoate.
What is the SMILES notation for octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octadecanoate?
The canonical SMILES for octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octadecanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCCCC)C(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octadecanoate?
The InChIKey is ZQAOZPRJLRANGC-OALPUDEUSA-N. The full InChI is InChI=1S/C41H77NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-36-46-41(45)37(40(44)38-34-35-39(43)42-38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3,(H,42,43)/t37?,38-/m0/s1.
What are the key properties of octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octadecanoate?
octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octadecanoate has a molecular weight of 648.07 g/mol, XLogP of 12.13, 35 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]octadecanoate is sourced from PubChem (CID 22839971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).