1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione

C22H41NO2 — CID 58800399

IUPAC1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C(C)C(C)C1=O
InChIInChI=1S/C22H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19(2)20(3)22(23)25/h19-20H,4-18H2,1-3H3
InChIKeyLPCWNTBVPAANQF-UHFFFAOYSA-N
MW351.58 g/mol
LogP6.11
Rot. Bonds15

About 1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione

1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione (PubChem CID 58800399) has the molecular formula C22H41NO2 and a molecular weight of 351.58 g/mol. Its IUPAC name is 1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione
PubChem CID58800399
Molecular FormulaC22H41NO2
Molecular Weight351.58 g/mol
Exact Mass351.31
IUPAC Name1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C(C)C(C)C1=O
InChIInChI=1S/C22H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19(2)20(3)22(23)25/h19-20H,4-18H2,1-3H3
InChIKeyLPCWNTBVPAANQF-UHFFFAOYSA-N
XLogP6.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 56.11
H-Bond Donors ≤ 50
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

(3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione
CID 14669715
3-pentyl-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 121221286
1,3-diheptyl-1,3-diazetidine-2,4-dione
CID 18730690
(3aS,6aR)-5-octyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
CID 46201529
5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
CID 75146607
(3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
CID 46201750
1-[3-(ethylamino)propyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79181533
(3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11023214
1-hexyl-3,4-diphenylpyrrolidine-2,5-dione
CID 58821955
2-triacontyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 118457192
(3aR,4S,7R,7aS)-2-hexyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 101369524
3,7-dihexylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclopentane]-2,4,6,8-tetrone
CID 10621260

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione (CID 58800399) is 1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione is CCCCCCCCCCCCCCCCN1C(=O)C(C)C(C)C1=O.
What is the InChIKey of 1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione?
The InChIKey is LPCWNTBVPAANQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19(2)20(3)22(23)25/h19-20H,4-18H2,1-3H3.
What are the key properties of 1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione?
1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione has a molecular weight of 351.58 g/mol, XLogP of 6.11, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 58800399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).