3-[(E)-3-cyclododecyl-1-hydroxyprop-2-enylidene]-1-methylpyrrolidine-2,4-dione

C20H31NO3 — CID 67782000

IUPAC3-[(E)-3-cyclododecyl-1-hydroxyprop-2-enylidene]-1-methylpyrrolidine-2,4-dione
SMILESCN1CC(=O)C(=C(O)/C=C/C2CCCCCCCCCCC2)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/h13-14,16,22H,2-12,15H2,1H3/b14-13+,19-17?
InChIKeySHCJNXPULUPJFX-PPBMAOQHSA-N
MW333.47 g/mol
LogP4.32
Rot. Bonds2

About 3-[(E)-3-cyclododecyl-1-hydroxyprop-2-enylidene]-1-methylpyrrolidine-2,4-dione

3-[(E)-3-cyclododecyl-1-hydroxyprop-2-enylidene]-1-methylpyrrolidine-2,4-dione (PubChem CID 67782000) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 3-[(E)-3-cyclododecyl-1-hydroxyprop-2-enylidene]-1-methylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-[(E)-3-cyclododecyl-1-hydroxyprop-2-enylidene]-1-methylpyrrolidine-2,4-dione
PubChem CID67782000
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name3-[(E)-3-cyclododecyl-1-hydroxyprop-2-enylidene]-1-methylpyrrolidine-2,4-dione
SMILESCN1CC(=O)C(=C(O)/C=C/C2CCCCCCCCCCC2)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/h13-14,16,22H,2-12,15H2,1H3/b14-13+,19-17?
InChIKeySHCJNXPULUPJFX-PPBMAOQHSA-N
XLogP4.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-cyclododecyl-1-hydroxyprop-2-enylidene]-1-methylpyrrolidine-2,4-dione?
The IUPAC name of 3-[(E)-3-cyclododecyl-1-hydroxyprop-2-enylidene]-1-methylpyrrolidine-2,4-dione (CID 67782000) is 3-[(E)-3-cyclododecyl-1-hydroxyprop-2-enylidene]-1-methylpyrrolidine-2,4-dione.
What is the SMILES notation for 3-[(E)-3-cyclododecyl-1-hydroxyprop-2-enylidene]-1-methylpyrrolidine-2,4-dione?
The canonical SMILES for 3-[(E)-3-cyclododecyl-1-hydroxyprop-2-enylidene]-1-methylpyrrolidine-2,4-dione is CN1CC(=O)C(=C(O)/C=C/C2CCCCCCCCCCC2)C1=O.
What is the InChIKey of 3-[(E)-3-cyclododecyl-1-hydroxyprop-2-enylidene]-1-methylpyrrolidine-2,4-dione?
The InChIKey is SHCJNXPULUPJFX-PPBMAOQHSA-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/h13-14,16,22H,2-12,15H2,1H3/b14-13+,19-17?.
What are the key properties of 3-[(E)-3-cyclododecyl-1-hydroxyprop-2-enylidene]-1-methylpyrrolidine-2,4-dione?
3-[(E)-3-cyclododecyl-1-hydroxyprop-2-enylidene]-1-methylpyrrolidine-2,4-dione has a molecular weight of 333.47 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-cyclododecyl-1-hydroxyprop-2-enylidene]-1-methylpyrrolidine-2,4-dione is sourced from PubChem (CID 67782000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).