2-ethyl-3-pentyl-4-propan-2-yl-1,3-oxazol-3-ium

C13H24NO+ — CID 23079606

IUPAC2-ethyl-3-pentyl-4-propan-2-yl-1,3-oxazol-3-ium
SMILESCCCCC[n+]1c(C(C)C)coc1CC
InChIInChI=1S/C13H24NO/c1-5-7-8-9-14-12(11(3)4)10-15-13(14)6-2/h10-11H,5-9H2,1-4H3/q+1
InChIKeyAFMJAACRQUDEJY-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.44
Rot. Bonds6

About 2-ethyl-3-pentyl-4-propan-2-yl-1,3-oxazol-3-ium

2-ethyl-3-pentyl-4-propan-2-yl-1,3-oxazol-3-ium (PubChem CID 23079606) has the molecular formula C13H24NO+ and a molecular weight of 210.34 g/mol. Its IUPAC name is 2-ethyl-3-pentyl-4-propan-2-yl-1,3-oxazol-3-ium.

Molecular Properties

Compound Name2-ethyl-3-pentyl-4-propan-2-yl-1,3-oxazol-3-ium
PubChem CID23079606
Molecular FormulaC13H24NO+
Molecular Weight210.34 g/mol
Exact Mass210.19
IUPAC Name2-ethyl-3-pentyl-4-propan-2-yl-1,3-oxazol-3-ium
SMILESCCCCC[n+]1c(C(C)C)coc1CC
InChIInChI=1S/C13H24NO/c1-5-7-8-9-14-12(11(3)4)10-15-13(14)6-2/h10-11H,5-9H2,1-4H3/q+1
InChIKeyAFMJAACRQUDEJY-UHFFFAOYSA-N
XLogP3.44
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-(3-hexadecyl-2-methyl-1H-imidazol-3-ium-4-yl)ethanol
CID 3008073
1-hexadecyl-3,5-di(propan-2-yl)pyridin-1-ium
CID 69395727
1-dodecyl-3,5-di(propan-2-yl)pyridin-1-ium
CID 69387947
4-propan-2-yl-1-tridecylpyridin-1-ium
CID 69404783
4-propan-2-yl-1-undecylpyridin-1-ium
CID 69406935
2-methyl-3-octyl-1,3-oxazol-3-ium
CID 151190612
1-ethyl-3-octadecyl-2-propan-2-ylimidazol-3-ium
CID 87895916
1-dodecyl-2,3-di(propan-2-yl)imidazol-1-ium
CID 87809967
2-methyl-1-pentyl-3-propan-2-ylimidazol-1-ium
CID 87809825
1-hexadecyl-3-hexyl-2-propan-2-ylimidazol-1-ium
CID 87811109
1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium
CID 87811500
1-decyl-3-dodecyl-2-propan-2-ylimidazol-3-ium
CID 87810911

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-pentyl-4-propan-2-yl-1,3-oxazol-3-ium?
The IUPAC name of 2-ethyl-3-pentyl-4-propan-2-yl-1,3-oxazol-3-ium (CID 23079606) is 2-ethyl-3-pentyl-4-propan-2-yl-1,3-oxazol-3-ium.
What is the SMILES notation for 2-ethyl-3-pentyl-4-propan-2-yl-1,3-oxazol-3-ium?
The canonical SMILES for 2-ethyl-3-pentyl-4-propan-2-yl-1,3-oxazol-3-ium is CCCCC[n+]1c(C(C)C)coc1CC.
What is the InChIKey of 2-ethyl-3-pentyl-4-propan-2-yl-1,3-oxazol-3-ium?
The InChIKey is AFMJAACRQUDEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24NO/c1-5-7-8-9-14-12(11(3)4)10-15-13(14)6-2/h10-11H,5-9H2,1-4H3/q+1.
What are the key properties of 2-ethyl-3-pentyl-4-propan-2-yl-1,3-oxazol-3-ium?
2-ethyl-3-pentyl-4-propan-2-yl-1,3-oxazol-3-ium has a molecular weight of 210.34 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-pentyl-4-propan-2-yl-1,3-oxazol-3-ium is sourced from PubChem (CID 23079606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).