(2,5-dioxopyrrolidin-1-yl) (9Z,12Z)-octadeca-9,12-dienoate

C22H35NO4 — CID 58361170

IUPAC(2,5-dioxopyrrolidin-1-yl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)27-23-20(24)18-19-21(23)25/h6-7,9-10H,2-5,8,11-19H2,1H3/b7-6-,10-9-
InChIKeyDXXZWPDPHMIAHP-HZJYTTRNSA-N
MW377.53 g/mol
LogP5.41
Rot. Bonds15

About (2,5-dioxopyrrolidin-1-yl) (9Z,12Z)-octadeca-9,12-dienoate

(2,5-dioxopyrrolidin-1-yl) (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 58361170) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID58361170
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)27-23-20(24)18-19-21(23)25/h6-7,9-10H,2-5,8,11-19H2,1H3/b7-6-,10-9-
InChIKeyDXXZWPDPHMIAHP-HZJYTTRNSA-N
XLogP5.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.41
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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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (9Z,12Z)-octadeca-9,12-dienoate (CID 58361170) is (2,5-dioxopyrrolidin-1-yl) (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is DXXZWPDPHMIAHP-HZJYTTRNSA-N. The full InChI is InChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)27-23-20(24)18-19-21(23)25/h6-7,9-10H,2-5,8,11-19H2,1H3/b7-6-,10-9-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (9Z,12Z)-octadeca-9,12-dienoate?
(2,5-dioxopyrrolidin-1-yl) (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 377.53 g/mol, XLogP of 5.41, 15 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) (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 58361170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).