(Z)-18-(2,5-dioxopyrrolidin-1-yl)octadec-9-enoic acid

C22H37NO4 — CID 67641524

IUPAC(Z)-18-(2,5-dioxopyrrolidin-1-yl)octadec-9-enoic acid
SMILESO=C(O)CCCCCCC/C=C\CCCCCCCCN1C(=O)CCC1=O
InChIInChI=1S/C22H37NO4/c24-20-17-18-21(25)23(20)19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22(26)27/h1-2H,3-19H2,(H,26,27)/b2-1-
InChIKeyWNDRGQMZOCVSEY-UPHRSURJSA-N
MW379.54 g/mol
LogP5.24
Rot. Bonds17

About (Z)-18-(2,5-dioxopyrrolidin-1-yl)octadec-9-enoic acid

(Z)-18-(2,5-dioxopyrrolidin-1-yl)octadec-9-enoic acid (PubChem CID 67641524) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is (Z)-18-(2,5-dioxopyrrolidin-1-yl)octadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-18-(2,5-dioxopyrrolidin-1-yl)octadec-9-enoic acid
PubChem CID67641524
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name(Z)-18-(2,5-dioxopyrrolidin-1-yl)octadec-9-enoic acid
SMILESO=C(O)CCCCCCC/C=C\CCCCCCCCN1C(=O)CCC1=O
InChIInChI=1S/C22H37NO4/c24-20-17-18-21(25)23(20)19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22(26)27/h1-2H,3-19H2,(H,26,27)/b2-1-
InChIKeyWNDRGQMZOCVSEY-UPHRSURJSA-N
XLogP5.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.24
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 (Z)-18-(2,5-dioxopyrrolidin-1-yl)octadec-9-enoic acid?
The IUPAC name of (Z)-18-(2,5-dioxopyrrolidin-1-yl)octadec-9-enoic acid (CID 67641524) is (Z)-18-(2,5-dioxopyrrolidin-1-yl)octadec-9-enoic acid.
What is the SMILES notation for (Z)-18-(2,5-dioxopyrrolidin-1-yl)octadec-9-enoic acid?
The canonical SMILES for (Z)-18-(2,5-dioxopyrrolidin-1-yl)octadec-9-enoic acid is O=C(O)CCCCCCC/C=C\CCCCCCCCN1C(=O)CCC1=O.
What is the InChIKey of (Z)-18-(2,5-dioxopyrrolidin-1-yl)octadec-9-enoic acid?
The InChIKey is WNDRGQMZOCVSEY-UPHRSURJSA-N. The full InChI is InChI=1S/C22H37NO4/c24-20-17-18-21(25)23(20)19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22(26)27/h1-2H,3-19H2,(H,26,27)/b2-1-.
What are the key properties of (Z)-18-(2,5-dioxopyrrolidin-1-yl)octadec-9-enoic acid?
(Z)-18-(2,5-dioxopyrrolidin-1-yl)octadec-9-enoic acid has a molecular weight of 379.54 g/mol, XLogP of 5.24, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-18-(2,5-dioxopyrrolidin-1-yl)octadec-9-enoic acid is sourced from PubChem (CID 67641524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).