2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradecanoic acid

C22H39NO4 — CID 70184026

IUPAC2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradecanoic acid
SMILESCCCCCCCCCCCCC(CCCCN1C(=O)CCC1=O)C(=O)O
InChIInChI=1S/C22H39NO4/c1-2-3-4-5-6-7-8-9-10-11-14-19(22(26)27)15-12-13-18-23-20(24)16-17-21(23)25/h19H,2-18H2,1H3,(H,26,27)
InChIKeyBCPOVZIFARAZLS-UHFFFAOYSA-N
MW381.56 g/mol
LogP5.32
Rot. Bonds17

About 2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradecanoic acid

2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradecanoic acid (PubChem CID 70184026) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is 2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradecanoic acid.

Molecular Properties

Compound Name2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradecanoic acid
PubChem CID70184026
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradecanoic acid
SMILESCCCCCCCCCCCCC(CCCCN1C(=O)CCC1=O)C(=O)O
InChIInChI=1S/C22H39NO4/c1-2-3-4-5-6-7-8-9-10-11-14-19(22(26)27)15-12-13-18-23-20(24)16-17-21(23)25/h19H,2-18H2,1H3,(H,26,27)
InChIKeyBCPOVZIFARAZLS-UHFFFAOYSA-N
XLogP5.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.32
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-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradecanoic acid?
The IUPAC name of 2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradecanoic acid (CID 70184026) is 2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradecanoic acid.
What is the SMILES notation for 2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradecanoic acid?
The canonical SMILES for 2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradecanoic acid is CCCCCCCCCCCCC(CCCCN1C(=O)CCC1=O)C(=O)O.
What is the InChIKey of 2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradecanoic acid?
The InChIKey is BCPOVZIFARAZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO4/c1-2-3-4-5-6-7-8-9-10-11-14-19(22(26)27)15-12-13-18-23-20(24)16-17-21(23)25/h19H,2-18H2,1H3,(H,26,27).
What are the key properties of 2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradecanoic acid?
2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradecanoic acid has a molecular weight of 381.56 g/mol, XLogP of 5.32, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradecanoic acid is sourced from PubChem (CID 70184026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).