3-(3-cyclododecylprop-2-enoyl)-1-methylpyrrolidine-2,4-dione

C20H31NO3 — CID 57109912

IUPAC3-(3-cyclododecylprop-2-enoyl)-1-methylpyrrolidine-2,4-dione
SMILESCN1CC(=O)C(C(=O)C=CC2CCCCCCCCCCC2)C1=O
InChIInChI=1S/C20H31NO3/c1-21-15-18(23)19(20(21)24)17(22)14-13-16-11-9-7-5-3-2-4-6-8-10-12-16/h13-14,16,19H,2-12,15H2,1H3
InChIKeyISIQBKIWFWSCMT-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.69
Rot. Bonds3

About 3-(3-cyclododecylprop-2-enoyl)-1-methylpyrrolidine-2,4-dione

3-(3-cyclododecylprop-2-enoyl)-1-methylpyrrolidine-2,4-dione (PubChem CID 57109912) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 3-(3-cyclododecylprop-2-enoyl)-1-methylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-(3-cyclododecylprop-2-enoyl)-1-methylpyrrolidine-2,4-dione
PubChem CID57109912
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name3-(3-cyclododecylprop-2-enoyl)-1-methylpyrrolidine-2,4-dione
SMILESCN1CC(=O)C(C(=O)C=CC2CCCCCCCCCCC2)C1=O
InChIInChI=1S/C20H31NO3/c1-21-15-18(23)19(20(21)24)17(22)14-13-16-11-9-7-5-3-2-4-6-8-10-12-16/h13-14,16,19H,2-12,15H2,1H3
InChIKeyISIQBKIWFWSCMT-UHFFFAOYSA-N
XLogP3.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dqhmitdfluthsw-uhfffaoysa-
CID 21575206
4-Prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-one
CID 86010840
3-acetyl-1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 10154841
1-[3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propyl]pyrrolidin-2-one
CID 12043988
(E)-2-methyl-1-pyrrolidin-1-yldec-8-ene-1,3-dione
CID 10514913
1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 11289782
3-[(E)-3-cyclododecyl-1-hydroxyprop-2-enylidene]-1-methylpyrrolidine-2,4-dione
CID 67782000
3-(3-Cyclododecyl-1-hydroxyprop-2-enylidene)-1-methylpyrrolidine-2,4-dione
CID 67782002
(3R,5R)-3-acetyl-1-dec-2-enoyl-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 69861244
(5S)-3-acetyl-1-(3,7-dimethyloct-6-enyl)-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 90912390
3-Acetyl-1-(3,7-dimethyloct-6-enyl)-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 123851915
1-[(E)-dec-2-enoyl]-5-propan-2-ylpyrrolidine-2,4-dione
CID 178076696

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclododecylprop-2-enoyl)-1-methylpyrrolidine-2,4-dione?
The IUPAC name of 3-(3-cyclododecylprop-2-enoyl)-1-methylpyrrolidine-2,4-dione (CID 57109912) is 3-(3-cyclododecylprop-2-enoyl)-1-methylpyrrolidine-2,4-dione.
What is the SMILES notation for 3-(3-cyclododecylprop-2-enoyl)-1-methylpyrrolidine-2,4-dione?
The canonical SMILES for 3-(3-cyclododecylprop-2-enoyl)-1-methylpyrrolidine-2,4-dione is CN1CC(=O)C(C(=O)C=CC2CCCCCCCCCCC2)C1=O.
What is the InChIKey of 3-(3-cyclododecylprop-2-enoyl)-1-methylpyrrolidine-2,4-dione?
The InChIKey is ISIQBKIWFWSCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-21-15-18(23)19(20(21)24)17(22)14-13-16-11-9-7-5-3-2-4-6-8-10-12-16/h13-14,16,19H,2-12,15H2,1H3.
What are the key properties of 3-(3-cyclododecylprop-2-enoyl)-1-methylpyrrolidine-2,4-dione?
3-(3-cyclododecylprop-2-enoyl)-1-methylpyrrolidine-2,4-dione has a molecular weight of 333.47 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclododecylprop-2-enoyl)-1-methylpyrrolidine-2,4-dione is sourced from PubChem (CID 57109912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).