3-acetyl-1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione

C20H31NO4 — CID 10154841

IUPAC3-acetyl-1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione
SMILESCCCCCCC/C=C/C(=O)N1C(=O)C(C(C)=O)C(=O)C1CC(C)C
InChIInChI=1S/C20H31NO4/c1-5-6-7-8-9-10-11-12-17(23)21-16(13-14(2)3)19(24)18(15(4)22)20(21)25/h11-12,14,16,18H,5-10,13H2,1-4H3/b12-11+
InChIKeyQKIQGOCADYVRNG-VAWYXSNFSA-N
MW349.47 g/mol
LogP3.46
Rot. Bonds10

About 3-acetyl-1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione

3-acetyl-1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione (PubChem CID 10154841) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 3-acetyl-1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-acetyl-1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione
PubChem CID10154841
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name3-acetyl-1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione
SMILESCCCCCCC/C=C/C(=O)N1C(=O)C(C(C)=O)C(=O)C1CC(C)C
InChIInChI=1S/C20H31NO4/c1-5-6-7-8-9-10-11-12-17(23)21-16(13-14(2)3)19(24)18(15(4)22)20(21)25/h11-12,14,16,18H,5-10,13H2,1-4H3/b12-11+
InChIKeyQKIQGOCADYVRNG-VAWYXSNFSA-N
XLogP3.46
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-one
CID 86010840
(3Z,5R)-1-[(E)-dec-2-enoyl]-3-(1-hydroxyethylidene)-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 165360193
(2R)-4-acetyl-1-[(E)-dec-2-enoyl]-2-(2-methylpropyl)-2H-pyrrol-3-one
CID 9884080
1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 11289782
4-acetyl-1-[(E)-dec-2-enoyl]-2-(2-methylpropyl)-2H-pyrrol-3-one
CID 17936449
1-[6-(2,5-Dioxocyclopent-3-en-1-yl)hexyl]pyrrole-2,5-dione
CID 53833228
3-(3-Cyclododecylprop-2-enoyl)-1-methylpyrrolidine-2,4-dione
CID 57109912
(3R,5R)-3-acetyl-1-dec-2-enoyl-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 69861244
4-acetyl-1-dec-2-enoyl-2-(2-methylpropyl)-2H-pyrrol-3-one
CID 70185795
(5S)-3-acetyl-1-(3,7-dimethyloct-6-enyl)-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 90912390
(5S)-3-acetyl-5-(cyclohexa-1,5-dien-1-ylmethyl)-1-ethylpyrrolidine-2,4-dione
CID 91569698
3-Acetyl-1-(3,7-dimethyloct-6-enyl)-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 123851915

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione?
The IUPAC name of 3-acetyl-1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione (CID 10154841) is 3-acetyl-1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione.
What is the SMILES notation for 3-acetyl-1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione?
The canonical SMILES for 3-acetyl-1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione is CCCCCCC/C=C/C(=O)N1C(=O)C(C(C)=O)C(=O)C1CC(C)C.
What is the InChIKey of 3-acetyl-1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione?
The InChIKey is QKIQGOCADYVRNG-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H31NO4/c1-5-6-7-8-9-10-11-12-17(23)21-16(13-14(2)3)19(24)18(15(4)22)20(21)25/h11-12,14,16,18H,5-10,13H2,1-4H3/b12-11+.
What are the key properties of 3-acetyl-1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione?
3-acetyl-1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione has a molecular weight of 349.47 g/mol, XLogP of 3.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione is sourced from PubChem (CID 10154841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).