(2,5-dioxopyrrolidin-1-yl) (11E,14E)-icosa-11,14-dien-2-ynoate

C24H35NO4 — CID 15589968

IUPAC(2,5-dioxopyrrolidin-1-yl) (11E,14E)-icosa-11,14-dien-2-ynoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC#CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C24H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-25-22(26)20-21-23(25)27/h6-7,9-10H,2-5,8,11-17,20-21H2,1H3/b7-6+,10-9+
InChIKeyKPEQOEHNQWUUCA-AVQMFFATSA-N
MW401.55 g/mol
LogP5.41
Rot. Bonds14

About (2,5-dioxopyrrolidin-1-yl) (11E,14E)-icosa-11,14-dien-2-ynoate

(2,5-dioxopyrrolidin-1-yl) (11E,14E)-icosa-11,14-dien-2-ynoate (PubChem CID 15589968) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (11E,14E)-icosa-11,14-dien-2-ynoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (11E,14E)-icosa-11,14-dien-2-ynoate
PubChem CID15589968
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (11E,14E)-icosa-11,14-dien-2-ynoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC#CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C24H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-25-22(26)20-21-23(25)27/h6-7,9-10H,2-5,8,11-17,20-21H2,1H3/b7-6+,10-9+
InChIKeyKPEQOEHNQWUUCA-AVQMFFATSA-N
XLogP5.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (11E,14E)-icosa-11,14-dien-2-ynoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (11E,14E)-icosa-11,14-dien-2-ynoate (CID 15589968) is (2,5-dioxopyrrolidin-1-yl) (11E,14E)-icosa-11,14-dien-2-ynoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (11E,14E)-icosa-11,14-dien-2-ynoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (11E,14E)-icosa-11,14-dien-2-ynoate is CCCCC/C=C/C/C=C/CCCCCCCC#CC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (11E,14E)-icosa-11,14-dien-2-ynoate?
The InChIKey is KPEQOEHNQWUUCA-AVQMFFATSA-N. The full InChI is InChI=1S/C24H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-25-22(26)20-21-23(25)27/h6-7,9-10H,2-5,8,11-17,20-21H2,1H3/b7-6+,10-9+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (11E,14E)-icosa-11,14-dien-2-ynoate?
(2,5-dioxopyrrolidin-1-yl) (11E,14E)-icosa-11,14-dien-2-ynoate has a molecular weight of 401.55 g/mol, XLogP of 5.41, 14 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) (11E,14E)-icosa-11,14-dien-2-ynoate is sourced from PubChem (CID 15589968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).