2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradec-3-enoic acid

C22H37NO4 — CID 68802838

IUPAC2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradec-3-enoic acid
SMILESCCCCCCCCCCC=CC(CCCCN1C(=O)CCC1=O)C(=O)O
InChIInChI=1S/C22H37NO4/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/h11,14,19H,2-10,12-13,15-18H2,1H3,(H,26,27)
InChIKeyGTCOWYDJPCOMER-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.09
Rot. Bonds16

About 2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradec-3-enoic acid

2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradec-3-enoic acid (PubChem CID 68802838) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is 2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradec-3-enoic acid.

Molecular Properties

Compound Name2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradec-3-enoic acid
PubChem CID68802838
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradec-3-enoic acid
SMILESCCCCCCCCCCC=CC(CCCCN1C(=O)CCC1=O)C(=O)O
InChIInChI=1S/C22H37NO4/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/h11,14,19H,2-10,12-13,15-18H2,1H3,(H,26,27)
InChIKeyGTCOWYDJPCOMER-UHFFFAOYSA-N
XLogP5.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]tetradec-3-enoic acid?
The IUPAC name of 2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradec-3-enoic acid (CID 68802838) is 2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradec-3-enoic acid.
What is the SMILES notation for 2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradec-3-enoic acid?
The canonical SMILES for 2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradec-3-enoic acid is CCCCCCCCCCC=CC(CCCCN1C(=O)CCC1=O)C(=O)O.
What is the InChIKey of 2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradec-3-enoic acid?
The InChIKey is GTCOWYDJPCOMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4/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/h11,14,19H,2-10,12-13,15-18H2,1H3,(H,26,27).
What are the key properties of 2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradec-3-enoic acid?
2-[4-(2,5-dioxopyrrolidin-1-yl)butyl]tetradec-3-enoic acid has a molecular weight of 379.54 g/mol, XLogP of 5.09, 16 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]tetradec-3-enoic acid is sourced from PubChem (CID 68802838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).