3-methyl-1-(6-methyltridecan-6-yl)pyrrole-2,5-dione

C19H33NO2 — CID 166727464

IUPAC3-methyl-1-(6-methyltridecan-6-yl)pyrrole-2,5-dione
SMILESCCCCCCCC(C)(CCCCC)N1C(=O)C=C(C)C1=O
InChIInChI=1S/C19H33NO2/c1-5-7-9-10-12-14-19(4,13-11-8-6-2)20-17(21)15-16(3)18(20)22/h15H,5-14H2,1-4H3
InChIKeyASXBZACHWAINSV-UHFFFAOYSA-N
MW307.48 g/mol
LogP5.00
Rot. Bonds11

About 3-methyl-1-(6-methyltridecan-6-yl)pyrrole-2,5-dione

3-methyl-1-(6-methyltridecan-6-yl)pyrrole-2,5-dione (PubChem CID 166727464) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is 3-methyl-1-(6-methyltridecan-6-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(6-methyltridecan-6-yl)pyrrole-2,5-dione
PubChem CID166727464
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name3-methyl-1-(6-methyltridecan-6-yl)pyrrole-2,5-dione
SMILESCCCCCCCC(C)(CCCCC)N1C(=O)C=C(C)C1=O
InChIInChI=1S/C19H33NO2/c1-5-7-9-10-12-14-19(4,13-11-8-6-2)20-17(21)15-16(3)18(20)22/h15H,5-14H2,1-4H3
InChIKeyASXBZACHWAINSV-UHFFFAOYSA-N
XLogP5.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.48
LogP ≤ 55.00
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(6-methyltridecan-6-yl)pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-(6-methyltridecan-6-yl)pyrrole-2,5-dione (CID 166727464) is 3-methyl-1-(6-methyltridecan-6-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-(6-methyltridecan-6-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-(6-methyltridecan-6-yl)pyrrole-2,5-dione is CCCCCCCC(C)(CCCCC)N1C(=O)C=C(C)C1=O.
What is the InChIKey of 3-methyl-1-(6-methyltridecan-6-yl)pyrrole-2,5-dione?
The InChIKey is ASXBZACHWAINSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2/c1-5-7-9-10-12-14-19(4,13-11-8-6-2)20-17(21)15-16(3)18(20)22/h15H,5-14H2,1-4H3.
What are the key properties of 3-methyl-1-(6-methyltridecan-6-yl)pyrrole-2,5-dione?
3-methyl-1-(6-methyltridecan-6-yl)pyrrole-2,5-dione has a molecular weight of 307.48 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(6-methyltridecan-6-yl)pyrrole-2,5-dione is sourced from PubChem (CID 166727464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).