3-methyl-4-(5,9,13-trimethyltetradecyl)pyrrole-2,5-dione

C22H39NO2 — CID 558334

IUPAC3-methyl-4-(5,9,13-trimethyltetradecyl)pyrrole-2,5-dione
SMILESCC1=C(CCCCC(C)CCCC(C)CCCC(C)C)C(=O)NC1=O
InChIInChI=1S/C22H39NO2/c1-16(2)10-8-12-18(4)14-9-13-17(3)11-6-7-15-20-19(5)21(24)23-22(20)25/h16-18H,6-15H2,1-5H3,(H,23,24,25)
InChIKeyLOKKOGDEBXNHFB-UHFFFAOYSA-N
MW349.56 g/mol
LogP5.79
Rot. Bonds13

About 3-methyl-4-(5,9,13-trimethyltetradecyl)pyrrole-2,5-dione

3-methyl-4-(5,9,13-trimethyltetradecyl)pyrrole-2,5-dione (PubChem CID 558334) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is 3-methyl-4-(5,9,13-trimethyltetradecyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-(5,9,13-trimethyltetradecyl)pyrrole-2,5-dione
PubChem CID558334
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name3-methyl-4-(5,9,13-trimethyltetradecyl)pyrrole-2,5-dione
SMILESCC1=C(CCCCC(C)CCCC(C)CCCC(C)C)C(=O)NC1=O
InChIInChI=1S/C22H39NO2/c1-16(2)10-8-12-18(4)14-9-13-17(3)11-6-7-15-20-19(5)21(24)23-22(20)25/h16-18H,6-15H2,1-5H3,(H,23,24,25)
InChIKeyLOKKOGDEBXNHFB-UHFFFAOYSA-N
XLogP5.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 55.79
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-Octadecylpyrrole-2,5-dione
CID 19810759
3-Ethyl-4-(1-fluorooctyl)pyrrole-2,5-dione
CID 139973211
3-Methyl-4-pentylpyrrole-2,5-dione
CID 67068208
3-Hexyl-4-methylpyrrole-2,5-dione
CID 69543568
(-)-Byssochlamic acid bisdiimide
CID 46930231
3-Pentadecylpyrrole-2,5-dione
CID 15598201
3-[9-(2,5-Dioxopyrrol-3-yl)-4,6-diethylnonyl]pyrrole-2,5-dione
CID 17992943
4-prop-1-en-2-yl-N-(4-prop-1-en-2-ylcyclohexene-1-carbonyl)cyclohexene-1-carboxamide
CID 19025273
3-Heptyl-4-methylpyrrole-2,5-dione
CID 19809262
7,7-dimethyl-5,6-dihydro-4H-isoindole-1,3-dione
CID 19896036
3-Cyclohexyl-4-methylpyrrole-2,5-dione
CID 19910844
3,4-Di(butan-2-yl)pyrrole-2,5-dione
CID 20256750

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(5,9,13-trimethyltetradecyl)pyrrole-2,5-dione?
The IUPAC name of 3-methyl-4-(5,9,13-trimethyltetradecyl)pyrrole-2,5-dione (CID 558334) is 3-methyl-4-(5,9,13-trimethyltetradecyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-4-(5,9,13-trimethyltetradecyl)pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-4-(5,9,13-trimethyltetradecyl)pyrrole-2,5-dione is CC1=C(CCCCC(C)CCCC(C)CCCC(C)C)C(=O)NC1=O.
What is the InChIKey of 3-methyl-4-(5,9,13-trimethyltetradecyl)pyrrole-2,5-dione?
The InChIKey is LOKKOGDEBXNHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO2/c1-16(2)10-8-12-18(4)14-9-13-17(3)11-6-7-15-20-19(5)21(24)23-22(20)25/h16-18H,6-15H2,1-5H3,(H,23,24,25).
What are the key properties of 3-methyl-4-(5,9,13-trimethyltetradecyl)pyrrole-2,5-dione?
3-methyl-4-(5,9,13-trimethyltetradecyl)pyrrole-2,5-dione has a molecular weight of 349.56 g/mol, XLogP of 5.79, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(5,9,13-trimethyltetradecyl)pyrrole-2,5-dione is sourced from PubChem (CID 558334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).