1-(7-methyl-6-oxooctyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione

C19H33NO3S — CID 59253362

IUPAC1-(7-methyl-6-oxooctyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione
SMILESCC(C)CCCSC1CC(=O)N(CCCCCC(=O)C(C)C)C1=O
InChIInChI=1S/C19H33NO3S/c1-14(2)9-8-12-24-17-13-18(22)20(19(17)23)11-7-5-6-10-16(21)15(3)4/h14-15,17H,5-13H2,1-4H3
InChIKeyXMOWKPUROYUTII-UHFFFAOYSA-N
MW355.54 g/mol
LogP4.07
Rot. Bonds12

About 1-(7-methyl-6-oxooctyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione

1-(7-methyl-6-oxooctyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione (PubChem CID 59253362) has the molecular formula C19H33NO3S and a molecular weight of 355.54 g/mol. Its IUPAC name is 1-(7-methyl-6-oxooctyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(7-methyl-6-oxooctyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione
PubChem CID59253362
Molecular FormulaC19H33NO3S
Molecular Weight355.54 g/mol
Exact Mass355.22
IUPAC Name1-(7-methyl-6-oxooctyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione
SMILESCC(C)CCCSC1CC(=O)N(CCCCCC(=O)C(C)C)C1=O
InChIInChI=1S/C19H33NO3S/c1-14(2)9-8-12-24-17-13-18(22)20(19(17)23)11-7-5-6-10-16(21)15(3)4/h14-15,17H,5-13H2,1-4H3
InChIKeyXMOWKPUROYUTII-UHFFFAOYSA-N
XLogP4.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(7-methyl-6-oxooctyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(7-methyl-6-oxooctyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione (CID 59253362) is 1-(7-methyl-6-oxooctyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(7-methyl-6-oxooctyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(7-methyl-6-oxooctyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione is CC(C)CCCSC1CC(=O)N(CCCCCC(=O)C(C)C)C1=O.
What is the InChIKey of 1-(7-methyl-6-oxooctyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione?
The InChIKey is XMOWKPUROYUTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO3S/c1-14(2)9-8-12-24-17-13-18(22)20(19(17)23)11-7-5-6-10-16(21)15(3)4/h14-15,17H,5-13H2,1-4H3.
What are the key properties of 1-(7-methyl-6-oxooctyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione?
1-(7-methyl-6-oxooctyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione has a molecular weight of 355.54 g/mol, XLogP of 4.07, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-6-oxooctyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 59253362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).