methyl 18-oxo-18-pyrrolidin-1-yloctadecanoate

C23H43NO3 — CID 574713

IUPACmethyl 18-oxo-18-pyrrolidin-1-yloctadecanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C23H43NO3/c1-27-23(26)19-15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-22(25)24-20-16-17-21-24/h2-21H2,1H3
InChIKeyJJTQBZNEBNHYSJ-UHFFFAOYSA-N
MW381.60 g/mol
LogP6.02
Rot. Bonds17

About methyl 18-oxo-18-pyrrolidin-1-yloctadecanoate

methyl 18-oxo-18-pyrrolidin-1-yloctadecanoate (PubChem CID 574713) has the molecular formula C23H43NO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is methyl 18-oxo-18-pyrrolidin-1-yloctadecanoate.

Molecular Properties

Compound Namemethyl 18-oxo-18-pyrrolidin-1-yloctadecanoate
PubChem CID574713
Molecular FormulaC23H43NO3
Molecular Weight381.60 g/mol
Exact Mass381.32
IUPAC Namemethyl 18-oxo-18-pyrrolidin-1-yloctadecanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C23H43NO3/c1-27-23(26)19-15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-22(25)24-20-16-17-21-24/h2-21H2,1H3
InChIKeyJJTQBZNEBNHYSJ-UHFFFAOYSA-N
XLogP6.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 18-oxo-18-pyrrolidin-1-yloctadecanoate?
The IUPAC name of methyl 18-oxo-18-pyrrolidin-1-yloctadecanoate (CID 574713) is methyl 18-oxo-18-pyrrolidin-1-yloctadecanoate.
What is the SMILES notation for methyl 18-oxo-18-pyrrolidin-1-yloctadecanoate?
The canonical SMILES for methyl 18-oxo-18-pyrrolidin-1-yloctadecanoate is COC(=O)CCCCCCCCCCCCCCCCC(=O)N1CCCC1.
What is the InChIKey of methyl 18-oxo-18-pyrrolidin-1-yloctadecanoate?
The InChIKey is JJTQBZNEBNHYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO3/c1-27-23(26)19-15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-22(25)24-20-16-17-21-24/h2-21H2,1H3.
What are the key properties of methyl 18-oxo-18-pyrrolidin-1-yloctadecanoate?
methyl 18-oxo-18-pyrrolidin-1-yloctadecanoate has a molecular weight of 381.60 g/mol, XLogP of 6.02, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 18-oxo-18-pyrrolidin-1-yloctadecanoate is sourced from PubChem (CID 574713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).