3-methyl-1-octan-2-ylpyrrole-2,5-dione

C13H21NO2 — CID 60976981

IUPAC3-methyl-1-octan-2-ylpyrrole-2,5-dione
SMILESCCCCCCC(C)N1C(=O)C=C(C)C1=O
InChIInChI=1S/C13H21NO2/c1-4-5-6-7-8-11(3)14-12(15)9-10(2)13(14)16/h9,11H,4-8H2,1-3H3
InChIKeyDVCXTISYZYXFBE-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.66
Rot. Bonds6

About 3-methyl-1-octan-2-ylpyrrole-2,5-dione

3-methyl-1-octan-2-ylpyrrole-2,5-dione (PubChem CID 60976981) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-methyl-1-octan-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-octan-2-ylpyrrole-2,5-dione
PubChem CID60976981
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-methyl-1-octan-2-ylpyrrole-2,5-dione
SMILESCCCCCCC(C)N1C(=O)C=C(C)C1=O
InChIInChI=1S/C13H21NO2/c1-4-5-6-7-8-11(3)14-12(15)9-10(2)13(14)16/h9,11H,4-8H2,1-3H3
InChIKeyDVCXTISYZYXFBE-UHFFFAOYSA-N
XLogP2.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.66
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

3-methyl-1-(6-methylheptan-2-yl)pyrrole-2,5-dione
CID 60976527
1-(4-hydroxybutan-2-yl)-3-methylpyrrole-2,5-dione
CID 83188112
1-heptan-2-ylpyrrole-2,5-dione
CID 22388775
1,5-di(heptan-2-yl)-6-methylidene-3-nonan-2-yl-1,3,5-triazinane-2,4-dione
CID 163447732
6-heptan-2-yl-13-(13-heptan-2-yl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 59734863
3-hexadecan-2-ylimidazolidine-2,4-dione
CID 70547028
7-butyl-18-heptan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 20829636
6-(13-heptan-2-yl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-13-methyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 70876454
4-heptan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 141463004
(5R)-5-ethyl-5-methyl-3-nonan-2-ylimidazolidine-2,4-dione
CID 134243919
1-heptan-2-yl-2,5-dimethylpyrrole
CID 63404385
2-(2,5-dioxopyrrol-1-yl)octanoic acid
CID 21116846

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-octan-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-octan-2-ylpyrrole-2,5-dione (CID 60976981) is 3-methyl-1-octan-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-octan-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-octan-2-ylpyrrole-2,5-dione is CCCCCCC(C)N1C(=O)C=C(C)C1=O.
What is the InChIKey of 3-methyl-1-octan-2-ylpyrrole-2,5-dione?
The InChIKey is DVCXTISYZYXFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-5-6-7-8-11(3)14-12(15)9-10(2)13(14)16/h9,11H,4-8H2,1-3H3.
What are the key properties of 3-methyl-1-octan-2-ylpyrrole-2,5-dione?
3-methyl-1-octan-2-ylpyrrole-2,5-dione has a molecular weight of 223.32 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-octan-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 60976981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).