2,2-diethylbutanoic acid;tetrapropylazanium

C20H44NO2+ — CID 160796850

IUPAC2,2-diethylbutanoic acid;tetrapropylazanium
SMILESCCC(CC)(CC)C(=O)O.CCC[N+](CCC)(CCC)CCC
InChIInChI=1S/C12H28N.C8H16O2/c1-5-9-13(10-6-2,11-7-3)12-8-4;1-4-8(5-2,6-3)7(9)10/h5-12H2,1-4H3;4-6H2,1-3H3,(H,9,10)/q+1;
InChIKeySCOBMZDQXSMOAI-UHFFFAOYSA-N
MW330.58 g/mol
LogP5.73
Rot. Bonds12

About 2,2-diethylbutanoic acid;tetrapropylazanium

2,2-diethylbutanoic acid;tetrapropylazanium (PubChem CID 160796850) has the molecular formula C20H44NO2+ and a molecular weight of 330.58 g/mol. Its IUPAC name is 2,2-diethylbutanoic acid;tetrapropylazanium.

Molecular Properties

Compound Name2,2-diethylbutanoic acid;tetrapropylazanium
PubChem CID160796850
Molecular FormulaC20H44NO2+
Molecular Weight330.58 g/mol
Exact Mass330.34
IUPAC Name2,2-diethylbutanoic acid;tetrapropylazanium
SMILESCCC(CC)(CC)C(=O)O.CCC[N+](CCC)(CCC)CCC
InChIInChI=1S/C12H28N.C8H16O2/c1-5-9-13(10-6-2,11-7-3)12-8-4;1-4-8(5-2,6-3)7(9)10/h5-12H2,1-4H3;4-6H2,1-3H3,(H,9,10)/q+1;
InChIKeySCOBMZDQXSMOAI-UHFFFAOYSA-N
XLogP5.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.58
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azane;2,2-diethylbutanoic acid
CID 173369262
acetic acid;2,2-diethylbutanoic acid
CID 162011618
2,2-diethyltridecanoic acid
CID 138578067
2,2-diethylnonadecanoic acid
CID 139750929
2-ethylpropanedioic acid;tetrapropylazanium
CID 87067032
acetonitrile;azane;2,2-diethylbutanoic acid
CID 175092493
2-butyl-2-ethylnonanoic acid
CID 57042574
azanium;tetrapropylazanium;diacetate
CID 161363764
2,2-diethylhexanoic acid;λ2-stannane
CID 173193694
CID 87969329
CID 87969329
2,2-diethylhexanoic acid;nickel
CID 174321081
2,2-diethylhexanoic acid;indigane
CID 175172164

Frequently Asked Questions

What is the IUPAC name of 2,2-diethylbutanoic acid;tetrapropylazanium?
The IUPAC name of 2,2-diethylbutanoic acid;tetrapropylazanium (CID 160796850) is 2,2-diethylbutanoic acid;tetrapropylazanium.
What is the SMILES notation for 2,2-diethylbutanoic acid;tetrapropylazanium?
The canonical SMILES for 2,2-diethylbutanoic acid;tetrapropylazanium is CCC(CC)(CC)C(=O)O.CCC[N+](CCC)(CCC)CCC.
What is the InChIKey of 2,2-diethylbutanoic acid;tetrapropylazanium?
The InChIKey is SCOBMZDQXSMOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N.C8H16O2/c1-5-9-13(10-6-2,11-7-3)12-8-4;1-4-8(5-2,6-3)7(9)10/h5-12H2,1-4H3;4-6H2,1-3H3,(H,9,10)/q+1;.
What are the key properties of 2,2-diethylbutanoic acid;tetrapropylazanium?
2,2-diethylbutanoic acid;tetrapropylazanium has a molecular weight of 330.58 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethylbutanoic acid;tetrapropylazanium is sourced from PubChem (CID 160796850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).