2-ethylhexanoate;triethyl(methyl)azanium

C15H33NO2 — CID 23131185

IUPAC2-ethylhexanoate;triethyl(methyl)azanium
SMILESCCCCC(CC)C(=O)[O-].CC[N+](C)(CC)CC
InChIInChI=1S/C8H16O2.C7H18N/c1-3-5-6-7(4-2)8(9)10;1-5-8(4,6-2)7-3/h7H,3-6H2,1-2H3,(H,9,10);5-7H2,1-4H3/q;+1/p-1
InChIKeyFLOIPULGLDNWBI-UHFFFAOYSA-M
MW259.43 g/mol
LogP2.45
Rot. Bonds8

About 2-ethylhexanoate;triethyl(methyl)azanium

2-ethylhexanoate;triethyl(methyl)azanium (PubChem CID 23131185) has the molecular formula C15H33NO2 and a molecular weight of 259.43 g/mol. Its IUPAC name is 2-ethylhexanoate;triethyl(methyl)azanium.

Molecular Properties

Compound Name2-ethylhexanoate;triethyl(methyl)azanium
PubChem CID23131185
Molecular FormulaC15H33NO2
Molecular Weight259.43 g/mol
Exact Mass259.25
IUPAC Name2-ethylhexanoate;triethyl(methyl)azanium
SMILESCCCCC(CC)C(=O)[O-].CC[N+](C)(CC)CC
InChIInChI=1S/C8H16O2.C7H18N/c1-3-5-6-7(4-2)8(9)10;1-5-8(4,6-2)7-3/h7H,3-6H2,1-2H3,(H,9,10);5-7H2,1-4H3/q;+1/p-1
InChIKeyFLOIPULGLDNWBI-UHFFFAOYSA-M
XLogP2.45
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.43
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-ethylhexanoate);molybdenum(2+)
CID 19602338
tetrakis(2-ethylhexanoate);bis(zirconium(4+))
CID 175920407
tetrakis(2-ethylhexanoate);tin(4+)
CID 22506300
gallium 2-ethylhexanoate
CID 21118224
CID 21474875
CID 21474875
bis(2-ethylhexanoate);zirconium(2+)
CID 13388286
tetrakis(2-ethylhexanoate);thorium(4+)
CID 175390088
bis(copper(1+));bis(2-ethylhexanoate)
CID 21116994
2-ethylhexanoate;tin(2+)
CID 23616604
bis(2-ethylhexanoate);titanium(4+);dichloride
CID 173230651
bis(2-ethylhexanoate);oxygen(2-);bis(zirconium(2+));dihydrate
CID 170851624
2-ethylhexanoate;bis(nickel(2+));acetate
CID 19733896

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexanoate;triethyl(methyl)azanium?
The IUPAC name of 2-ethylhexanoate;triethyl(methyl)azanium (CID 23131185) is 2-ethylhexanoate;triethyl(methyl)azanium.
What is the SMILES notation for 2-ethylhexanoate;triethyl(methyl)azanium?
The canonical SMILES for 2-ethylhexanoate;triethyl(methyl)azanium is CCCCC(CC)C(=O)[O-].CC[N+](C)(CC)CC.
What is the InChIKey of 2-ethylhexanoate;triethyl(methyl)azanium?
The InChIKey is FLOIPULGLDNWBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O2.C7H18N/c1-3-5-6-7(4-2)8(9)10;1-5-8(4,6-2)7-3/h7H,3-6H2,1-2H3,(H,9,10);5-7H2,1-4H3/q;+1/p-1.
What are the key properties of 2-ethylhexanoate;triethyl(methyl)azanium?
2-ethylhexanoate;triethyl(methyl)azanium has a molecular weight of 259.43 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexanoate;triethyl(methyl)azanium is sourced from PubChem (CID 23131185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).