2-butyl-2-(2,5-dioxopyrrolidin-1-yl)tetradecanoic acid

C22H39NO4 — CID 70184024

IUPAC2-butyl-2-(2,5-dioxopyrrolidin-1-yl)tetradecanoic acid
SMILESCCCCCCCCCCCCC(CCCC)(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C22H39NO4/c1-3-5-7-8-9-10-11-12-13-14-18-22(21(26)27,17-6-4-2)23-19(24)15-16-20(23)25/h3-18H2,1-2H3,(H,26,27)
InChIKeyLKGKPNXEPMPLDN-UHFFFAOYSA-N
MW381.56 g/mol
LogP5.46
Rot. Bonds16

About 2-butyl-2-(2,5-dioxopyrrolidin-1-yl)tetradecanoic acid

2-butyl-2-(2,5-dioxopyrrolidin-1-yl)tetradecanoic acid (PubChem CID 70184024) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is 2-butyl-2-(2,5-dioxopyrrolidin-1-yl)tetradecanoic acid.

Molecular Properties

Compound Name2-butyl-2-(2,5-dioxopyrrolidin-1-yl)tetradecanoic acid
PubChem CID70184024
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name2-butyl-2-(2,5-dioxopyrrolidin-1-yl)tetradecanoic acid
SMILESCCCCCCCCCCCCC(CCCC)(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C22H39NO4/c1-3-5-7-8-9-10-11-12-13-14-18-22(21(26)27,17-6-4-2)23-19(24)15-16-20(23)25/h3-18H2,1-2H3,(H,26,27)
InChIKeyLKGKPNXEPMPLDN-UHFFFAOYSA-N
XLogP5.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-(2,5-dioxopyrrolidin-1-yl)tetradecanoic acid?
The IUPAC name of 2-butyl-2-(2,5-dioxopyrrolidin-1-yl)tetradecanoic acid (CID 70184024) is 2-butyl-2-(2,5-dioxopyrrolidin-1-yl)tetradecanoic acid.
What is the SMILES notation for 2-butyl-2-(2,5-dioxopyrrolidin-1-yl)tetradecanoic acid?
The canonical SMILES for 2-butyl-2-(2,5-dioxopyrrolidin-1-yl)tetradecanoic acid is CCCCCCCCCCCCC(CCCC)(C(=O)O)N1C(=O)CCC1=O.
What is the InChIKey of 2-butyl-2-(2,5-dioxopyrrolidin-1-yl)tetradecanoic acid?
The InChIKey is LKGKPNXEPMPLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO4/c1-3-5-7-8-9-10-11-12-13-14-18-22(21(26)27,17-6-4-2)23-19(24)15-16-20(23)25/h3-18H2,1-2H3,(H,26,27).
What are the key properties of 2-butyl-2-(2,5-dioxopyrrolidin-1-yl)tetradecanoic acid?
2-butyl-2-(2,5-dioxopyrrolidin-1-yl)tetradecanoic acid has a molecular weight of 381.56 g/mol, XLogP of 5.46, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-(2,5-dioxopyrrolidin-1-yl)tetradecanoic acid is sourced from PubChem (CID 70184024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).