(2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate

C26H45NO4 — CID 6443861

IUPAC(2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C26H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)31-27-24(28)22-23-25(27)29/h9-10H,2-8,11-23H2,1H3/b10-9-
InChIKeyKUZAOZWDSIEPLP-KTKRTIGZSA-N
MW435.65 g/mol
LogP7.19
Rot. Bonds20

About (2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate

(2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate (PubChem CID 6443861) has the molecular formula C26H45NO4 and a molecular weight of 435.65 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate
PubChem CID6443861
Molecular FormulaC26H45NO4
Molecular Weight435.65 g/mol
Exact Mass435.33
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C26H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)31-27-24(28)22-23-25(27)29/h9-10H,2-8,11-23H2,1H3/b10-9-
InChIKeyKUZAOZWDSIEPLP-KTKRTIGZSA-N
XLogP7.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.65
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) (Z,16R)-16-hydroxyicos-14-enoate
CID 87985069
(2,5-dioxopyrrolidin-1-yl) (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 154013354
(2,5-dioxopyrrolidin-1-yl) undecanoate;pyrrole-2,5-dione
CID 174768072
(2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate
CID 87411738
(2,5-dioxopyrrolidin-1-yl) hept-6-enoate
CID 118510926
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
(2,5-dioxopyrrolidin-1-yl) 6-oxohexanoate;1-methoxypyrrolidine-2,5-dione
CID 144956392
(2,5-dioxopyrrolidin-1-yl) (Z)-17-(1-adamantyl)heptadec-9-enoate
CID 170213916
CID 171042206
CID 171042206
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
(2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxy]-2-[3-[[(E)-heptadec-8-enoxy]methylamino]propoxymethyl]propoxy]propanoate
CID 122547493

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate (CID 6443861) is (2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate?
The InChIKey is KUZAOZWDSIEPLP-KTKRTIGZSA-N. The full InChI is InChI=1S/C26H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)31-27-24(28)22-23-25(27)29/h9-10H,2-8,11-23H2,1H3/b10-9-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate?
(2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate has a molecular weight of 435.65 g/mol, XLogP of 7.19, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate is sourced from PubChem (CID 6443861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).