2,2-diethylbutanoate;tetraethylazanium

C16H35NO2 — CID 87375681

IUPAC2,2-diethylbutanoate;tetraethylazanium
SMILESCCC(CC)(CC)C(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C8H16O2/c1-5-9(6-2,7-3)8-4;1-4-8(5-2,6-3)7(9)10/h5-8H2,1-4H3;4-6H2,1-3H3,(H,9,10)/q+1;/p-1
InChIKeyVWDWYAIVQGOEEH-UHFFFAOYSA-M
MW273.46 g/mol
LogP2.84
Rot. Bonds8

About 2,2-diethylbutanoate;tetraethylazanium

2,2-diethylbutanoate;tetraethylazanium (PubChem CID 87375681) has the molecular formula C16H35NO2 and a molecular weight of 273.46 g/mol. Its IUPAC name is 2,2-diethylbutanoate;tetraethylazanium.

Molecular Properties

Compound Name2,2-diethylbutanoate;tetraethylazanium
PubChem CID87375681
Molecular FormulaC16H35NO2
Molecular Weight273.46 g/mol
Exact Mass273.27
IUPAC Name2,2-diethylbutanoate;tetraethylazanium
SMILESCCC(CC)(CC)C(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C8H16O2/c1-5-9(6-2,7-3)8-4;1-4-8(5-2,6-3)7(9)10/h5-8H2,1-4H3;4-6H2,1-3H3,(H,9,10)/q+1;/p-1
InChIKeyVWDWYAIVQGOEEH-UHFFFAOYSA-M
XLogP2.84
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.46
LogP ≤ 52.84
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

disodium;2,2-diethylbutanedioate
CID 87651359
calcium bis(2,2-diethylhexanoate)
CID 88636538
bis(2,2-diethylhexanoate);nickel(2+)
CID 175572173
oxalic acid;tetraethylazanium
CID 24888116
acetonitrile;oxalate;bis(tetraethylazanium)
CID 173440202
tetrakis(2,2,3,3,4,4,4-heptafluorobutanoate);heptakis(tetraethylazanium);borate
CID 159900616
2,3-dichloro-2-chlorooxy-3-hydroxybutanedioate;bis(tetraethylazanium)
CID 142704618
carbamic acid;tetraethylazanium
CID 159284464
tetraethylazanium;urea;hydroxide
CID 175541942
tris(2,2-diethylpropanedioate);iron(6+)
CID 158005810
methylazanium;tetraethylazanium;chloride;iodide
CID 172809050
methanol;tetraethylazanium;hydroxide
CID 159654840

Frequently Asked Questions

What is the IUPAC name of 2,2-diethylbutanoate;tetraethylazanium?
The IUPAC name of 2,2-diethylbutanoate;tetraethylazanium (CID 87375681) is 2,2-diethylbutanoate;tetraethylazanium.
What is the SMILES notation for 2,2-diethylbutanoate;tetraethylazanium?
The canonical SMILES for 2,2-diethylbutanoate;tetraethylazanium is CCC(CC)(CC)C(=O)[O-].CC[N+](CC)(CC)CC.
What is the InChIKey of 2,2-diethylbutanoate;tetraethylazanium?
The InChIKey is VWDWYAIVQGOEEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C8H16O2/c1-5-9(6-2,7-3)8-4;1-4-8(5-2,6-3)7(9)10/h5-8H2,1-4H3;4-6H2,1-3H3,(H,9,10)/q+1;/p-1.
What are the key properties of 2,2-diethylbutanoate;tetraethylazanium?
2,2-diethylbutanoate;tetraethylazanium has a molecular weight of 273.46 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethylbutanoate;tetraethylazanium is sourced from PubChem (CID 87375681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).