3-ethyl-1-hexylpyrrolidine-2,5-dione

C12H21NO2 — CID 18714795

IUPAC3-ethyl-1-hexylpyrrolidine-2,5-dione
SMILESCCCCCCN1C(=O)CC(CC)C1=O
InChIInChI=1S/C12H21NO2/c1-3-5-6-7-8-13-11(14)9-10(4-2)12(13)15/h10H,3-9H2,1-2H3
InChIKeyRYERTDDLGZXUAJ-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.35
Rot. Bonds6

About 3-ethyl-1-hexylpyrrolidine-2,5-dione

3-ethyl-1-hexylpyrrolidine-2,5-dione (PubChem CID 18714795) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-ethyl-1-hexylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-hexylpyrrolidine-2,5-dione
PubChem CID18714795
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-ethyl-1-hexylpyrrolidine-2,5-dione
SMILESCCCCCCN1C(=O)CC(CC)C1=O
InChIInChI=1S/C12H21NO2/c1-3-5-6-7-8-13-11(14)9-10(4-2)12(13)15/h10H,3-9H2,1-2H3
InChIKeyRYERTDDLGZXUAJ-UHFFFAOYSA-N
XLogP2.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.35
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

1-Pentyl-2,5-pyrrolidinedione
CID 79245
N-valeryl-pyrrolidone
CID 14811460
1-Nonyl-2,5-pyrrolidinedione
CID 125125
3-Ethyl-1,3-dimethyl-2,5-pyrrolidinedione
CID 26313
Valproyl-2-pyrrolidinone
CID 129151
n-Hexylsuccinimide
CID 236111
1-(2-Ethylhexyl)pyrrolidin-2-one
CID 15350951
1-(Cyclohexylmethyl)pyrrolidine-2,5-dione
CID 86020081
1-(6-Fluoro-6-methyloctyl)pyrrolidine-2,5-dione
CID 164683801
1-Butyl-3-pentylpyrrolidine-2,5-dione
CID 12028442
1-Isobutylpyrrolidine-2,5-dione
CID 236107
1-Ethyl-3-methylpyrrolidine-2,5-dione
CID 12400394

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hexylpyrrolidine-2,5-dione?
The IUPAC name of 3-ethyl-1-hexylpyrrolidine-2,5-dione (CID 18714795) is 3-ethyl-1-hexylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-ethyl-1-hexylpyrrolidine-2,5-dione?
The canonical SMILES for 3-ethyl-1-hexylpyrrolidine-2,5-dione is CCCCCCN1C(=O)CC(CC)C1=O.
What is the InChIKey of 3-ethyl-1-hexylpyrrolidine-2,5-dione?
The InChIKey is RYERTDDLGZXUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-5-6-7-8-13-11(14)9-10(4-2)12(13)15/h10H,3-9H2,1-2H3.
What are the key properties of 3-ethyl-1-hexylpyrrolidine-2,5-dione?
3-ethyl-1-hexylpyrrolidine-2,5-dione has a molecular weight of 211.30 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hexylpyrrolidine-2,5-dione is sourced from PubChem (CID 18714795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).