3-heptadecan-3-ylpyrrolidine-2,5-dione

C21H39NO2 — CID 69050802

IUPAC3-heptadecan-3-ylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCC(CC)C1CC(=O)NC1=O
InChIInChI=1S/C21H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18(4-2)19-17-20(23)22-21(19)24/h18-19H,3-17H2,1-2H3,(H,22,23,24)
InChIKeyMWAQSPZJVANBIA-UHFFFAOYSA-N
MW337.55 g/mol
LogP5.77
Rot. Bonds15

About 3-heptadecan-3-ylpyrrolidine-2,5-dione

3-heptadecan-3-ylpyrrolidine-2,5-dione (PubChem CID 69050802) has the molecular formula C21H39NO2 and a molecular weight of 337.55 g/mol. Its IUPAC name is 3-heptadecan-3-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-heptadecan-3-ylpyrrolidine-2,5-dione
PubChem CID69050802
Molecular FormulaC21H39NO2
Molecular Weight337.55 g/mol
Exact Mass337.30
IUPAC Name3-heptadecan-3-ylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCC(CC)C1CC(=O)NC1=O
InChIInChI=1S/C21H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18(4-2)19-17-20(23)22-21(19)24/h18-19H,3-17H2,1-2H3,(H,22,23,24)
InChIKeyMWAQSPZJVANBIA-UHFFFAOYSA-N
XLogP5.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-octadecan-5-ylpyrrolidine-2,5-dione;2-phenyl-1H-indole
CID 70489945
3-pentadecan-8-ylsulfanylpyrrolidine-2,5-dione
CID 139407148
3-tridecan-7-ylpyrrolidin-2-one
CID 167077017
3-(2-ethylhexyl)pyrrolidine-2,5-dione
CID 172620709
3-hexylpyrrolidine-2,5-dione;hydrochloride
CID 70281671
3-dodecan-3-yl-1-ethenylpyrrolidin-2-one
CID 152762647
3-octadecan-8-yloxolane-2,5-dione
CID 150546786
3-(2,3,3,4-tetramethyl-7-piperidin-4-yltridecan-2-yl)pyrrolidine-2,5-dione
CID 174296560
(3R,4S)-2,6-dioxo-4-undecylpiperidine-3-carbonitrile
CID 98131483
3-undec-1-enylpyrrolidine-2,5-dione
CID 70619717
3-hexadecan-4-yloxolane-2,5-dione
CID 152596663
3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione
CID 23513051

Frequently Asked Questions

What is the IUPAC name of 3-heptadecan-3-ylpyrrolidine-2,5-dione?
The IUPAC name of 3-heptadecan-3-ylpyrrolidine-2,5-dione (CID 69050802) is 3-heptadecan-3-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-heptadecan-3-ylpyrrolidine-2,5-dione?
The canonical SMILES for 3-heptadecan-3-ylpyrrolidine-2,5-dione is CCCCCCCCCCCCCCC(CC)C1CC(=O)NC1=O.
What is the InChIKey of 3-heptadecan-3-ylpyrrolidine-2,5-dione?
The InChIKey is MWAQSPZJVANBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18(4-2)19-17-20(23)22-21(19)24/h18-19H,3-17H2,1-2H3,(H,22,23,24).
What are the key properties of 3-heptadecan-3-ylpyrrolidine-2,5-dione?
3-heptadecan-3-ylpyrrolidine-2,5-dione has a molecular weight of 337.55 g/mol, XLogP of 5.77, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptadecan-3-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 69050802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).