2-ethyl-1-hexyl-1H-pyrrol-1-ium acetate

C14H25NO2 — CID 171615497

IUPAC2-ethyl-1-hexyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCCCCC[NH+]1C=CC=C1CC
InChIInChI=1S/C12H21N.C2H4O2/c1-3-5-6-7-10-13-11-8-9-12(13)4-2;1-2(3)4/h8-9,11H,3-7,10H2,1-2H3;1H3,(H,3,4)
InChIKeyPCJZOBKEVNZHTF-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.03
Rot. Bonds6

About 2-ethyl-1-hexyl-1H-pyrrol-1-ium acetate

2-ethyl-1-hexyl-1H-pyrrol-1-ium acetate (PubChem CID 171615497) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-ethyl-1-hexyl-1H-pyrrol-1-ium acetate.

Molecular Properties

Compound Name2-ethyl-1-hexyl-1H-pyrrol-1-ium acetate
PubChem CID171615497
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name2-ethyl-1-hexyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCCCCC[NH+]1C=CC=C1CC
InChIInChI=1S/C12H21N.C2H4O2/c1-3-5-6-7-10-13-11-8-9-12(13)4-2;1-2(3)4/h8-9,11H,3-7,10H2,1-2H3;1H3,(H,3,4)
InChIKeyPCJZOBKEVNZHTF-UHFFFAOYSA-N
XLogP1.03
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-hexyl-1H-pyrrol-1-ium acetate?
The IUPAC name of 2-ethyl-1-hexyl-1H-pyrrol-1-ium acetate (CID 171615497) is 2-ethyl-1-hexyl-1H-pyrrol-1-ium acetate.
What is the SMILES notation for 2-ethyl-1-hexyl-1H-pyrrol-1-ium acetate?
The canonical SMILES for 2-ethyl-1-hexyl-1H-pyrrol-1-ium acetate is CC(=O)[O-].CCCCCC[NH+]1C=CC=C1CC.
What is the InChIKey of 2-ethyl-1-hexyl-1H-pyrrol-1-ium acetate?
The InChIKey is PCJZOBKEVNZHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N.C2H4O2/c1-3-5-6-7-10-13-11-8-9-12(13)4-2;1-2(3)4/h8-9,11H,3-7,10H2,1-2H3;1H3,(H,3,4).
What are the key properties of 2-ethyl-1-hexyl-1H-pyrrol-1-ium acetate?
2-ethyl-1-hexyl-1H-pyrrol-1-ium acetate has a molecular weight of 239.36 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-hexyl-1H-pyrrol-1-ium acetate is sourced from PubChem (CID 171615497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).