3-methyl-4-octylpyrrole-2,5-dione

C13H21NO2 — CID 69130538

IUPAC3-methyl-4-octylpyrrole-2,5-dione
SMILESCCCCCCCCC1=C(C)C(=O)NC1=O
InChIInChI=1S/C13H21NO2/c1-3-4-5-6-7-8-9-11-10(2)12(15)14-13(11)16/h3-9H2,1-2H3,(H,14,15,16)
InChIKeyPYCVQQLTUMYOTM-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.71
Rot. Bonds7

About 3-methyl-4-octylpyrrole-2,5-dione

3-methyl-4-octylpyrrole-2,5-dione (PubChem CID 69130538) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-methyl-4-octylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-octylpyrrole-2,5-dione
PubChem CID69130538
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-methyl-4-octylpyrrole-2,5-dione
SMILESCCCCCCCCC1=C(C)C(=O)NC1=O
InChIInChI=1S/C13H21NO2/c1-3-4-5-6-7-8-9-11-10(2)12(15)14-13(11)16/h3-9H2,1-2H3,(H,14,15,16)
InChIKeyPYCVQQLTUMYOTM-UHFFFAOYSA-N
XLogP2.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.71
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

Tetrahydrophthalimide
CID 34024
3-Decyl-2,5-Dioxo-4-Hydroxy-3-Pyrroline
CID 54676715
3-Octadecylpyrrole-2,5-dione
CID 19810759
Butylmaleimide
CID 21880474
Octylmaleimide
CID 21880496
Hexylmaleimide
CID 21880509
Hexamethylene-bis-maleimide
CID 22989081
3-methyl-4-propyl-1H-pyrrole-2,5-dione
CID 44718966
Ethylpropylmaleinimide
CID 85864657
3-Propyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-2,5-dione
CID 91269307
3-Ethyl-4-(1-fluorobutyl)pyrrole-2,5-dione
CID 139973193
3-Ethyl-4-(1-fluorooctyl)pyrrole-2,5-dione
CID 139973211

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-octylpyrrole-2,5-dione?
The IUPAC name of 3-methyl-4-octylpyrrole-2,5-dione (CID 69130538) is 3-methyl-4-octylpyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-4-octylpyrrole-2,5-dione?
The canonical SMILES for 3-methyl-4-octylpyrrole-2,5-dione is CCCCCCCCC1=C(C)C(=O)NC1=O.
What is the InChIKey of 3-methyl-4-octylpyrrole-2,5-dione?
The InChIKey is PYCVQQLTUMYOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-4-5-6-7-8-9-11-10(2)12(15)14-13(11)16/h3-9H2,1-2H3,(H,14,15,16).
What are the key properties of 3-methyl-4-octylpyrrole-2,5-dione?
3-methyl-4-octylpyrrole-2,5-dione has a molecular weight of 223.32 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-octylpyrrole-2,5-dione is sourced from PubChem (CID 69130538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).