2-octyldodecyl (2S)-5-oxopyrrolidine-2-carboxylate

C25H47NO3 — CID 18654320

IUPAC2-octyldodecyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C25H47NO3/c1-3-5-7-9-11-12-14-16-18-22(17-15-13-10-8-6-4-2)21-29-25(28)23-19-20-24(27)26-23/h22-23H,3-21H2,1-2H3,(H,26,27)/t22?,23-/m0/s1
InChIKeyHQWLBRJUMWPIOA-WCSIJFPASA-N
MW409.66 g/mol
LogP6.71
Rot. Bonds19

About 2-octyldodecyl (2S)-5-oxopyrrolidine-2-carboxylate

2-octyldodecyl (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 18654320) has the molecular formula C25H47NO3 and a molecular weight of 409.66 g/mol. Its IUPAC name is 2-octyldodecyl (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-octyldodecyl (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID18654320
Molecular FormulaC25H47NO3
Molecular Weight409.66 g/mol
Exact Mass409.36
IUPAC Name2-octyldodecyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C25H47NO3/c1-3-5-7-9-11-12-14-16-18-22(17-15-13-10-8-6-4-2)21-29-25(28)23-19-20-24(27)26-23/h22-23H,3-21H2,1-2H3,(H,26,27)/t22?,23-/m0/s1
InChIKeyHQWLBRJUMWPIOA-WCSIJFPASA-N
XLogP6.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 22845140
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CID 13035292
Cetyl PCA
CID 18654323
Menthyl pyrrolidone carboxylate, D-(-)-
CID 21118466
L-Proline, 5-oxo-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester
CID 115834
Menthyl pyrrolidone carboxylate
CID 109140
2-Ethylhexyl pyroglutamate
CID 107251
Dihexyldecyl lauroyl glutamate
CID 57508459
(3,3,5-Trimethylcyclohexyl) 5-oxopyrrolidine-2-carboxylate
CID 60724
Tetradecyl 5-oxo-L-prolinate
CID 22840767

Frequently Asked Questions

What is the IUPAC name of 2-octyldodecyl (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of 2-octyldodecyl (2S)-5-oxopyrrolidine-2-carboxylate (CID 18654320) is 2-octyldodecyl (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for 2-octyldodecyl (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for 2-octyldodecyl (2S)-5-oxopyrrolidine-2-carboxylate is CCCCCCCCCCC(CCCCCCCC)COC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of 2-octyldodecyl (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is HQWLBRJUMWPIOA-WCSIJFPASA-N. The full InChI is InChI=1S/C25H47NO3/c1-3-5-7-9-11-12-14-16-18-22(17-15-13-10-8-6-4-2)21-29-25(28)23-19-20-24(27)26-23/h22-23H,3-21H2,1-2H3,(H,26,27)/t22?,23-/m0/s1.
What are the key properties of 2-octyldodecyl (2S)-5-oxopyrrolidine-2-carboxylate?
2-octyldodecyl (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 409.66 g/mol, XLogP of 6.71, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 18654320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).