2-ethylpropanedioic acid;tetrapropylazanium

C17H36NO4+ — CID 87067032

IUPAC2-ethylpropanedioic acid;tetrapropylazanium
SMILESCCC(C(=O)O)C(=O)O.CCC[N+](CCC)(CCC)CCC
InChIInChI=1S/C12H28N.C5H8O4/c1-5-9-13(10-6-2,11-7-3)12-8-4;1-2-3(4(6)7)5(8)9/h5-12H2,1-4H3;3H,2H2,1H3,(H,6,7)(H,8,9)/q+1;
InChIKeyOONJUMIHYIFWAE-UHFFFAOYSA-N
MW318.48 g/mol
LogP3.62
Rot. Bonds11

About 2-ethylpropanedioic acid;tetrapropylazanium

2-ethylpropanedioic acid;tetrapropylazanium (PubChem CID 87067032) has the molecular formula C17H36NO4+ and a molecular weight of 318.48 g/mol. Its IUPAC name is 2-ethylpropanedioic acid;tetrapropylazanium.

Molecular Properties

Compound Name2-ethylpropanedioic acid;tetrapropylazanium
PubChem CID87067032
Molecular FormulaC17H36NO4+
Molecular Weight318.48 g/mol
Exact Mass318.26
IUPAC Name2-ethylpropanedioic acid;tetrapropylazanium
SMILESCCC(C(=O)O)C(=O)O.CCC[N+](CCC)(CCC)CCC
InChIInChI=1S/C12H28N.C5H8O4/c1-5-9-13(10-6-2,11-7-3)12-8-4;1-2-3(4(6)7)5(8)9/h5-12H2,1-4H3;3H,2H2,1H3,(H,6,7)(H,8,9)/q+1;
InChIKeyOONJUMIHYIFWAE-UHFFFAOYSA-N
XLogP3.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

potassium;sodium;2-ethylpropanedioic acid;hydride
CID 174967911
2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium
CID 90034253
2-methoxyacetic acid;tetrapropylazanium
CID 174750035
boric acid;tetrapropylazanium;bromide
CID 175148155
azanium;tetrapropylazanium;diacetate
CID 161363764
2,2-diethylbutanoic acid;tetrapropylazanium
CID 160796850
antimony(3+);tetrapropylazanium
CID 18954503
2,3-dihydroxybutanedioic acid;tetrabutylazanium
CID 87904025
butanoic acid;2-ethyl-3-oxohexanoic acid
CID 175007474
2-ethylpropanedioic acid;propane-1,2,3-triol
CID 174817695
(2S)-2-ethyl-3-oxohexanoic acid
CID 92975200
2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium)
CID 144564177

Frequently Asked Questions

What is the IUPAC name of 2-ethylpropanedioic acid;tetrapropylazanium?
The IUPAC name of 2-ethylpropanedioic acid;tetrapropylazanium (CID 87067032) is 2-ethylpropanedioic acid;tetrapropylazanium.
What is the SMILES notation for 2-ethylpropanedioic acid;tetrapropylazanium?
The canonical SMILES for 2-ethylpropanedioic acid;tetrapropylazanium is CCC(C(=O)O)C(=O)O.CCC[N+](CCC)(CCC)CCC.
What is the InChIKey of 2-ethylpropanedioic acid;tetrapropylazanium?
The InChIKey is OONJUMIHYIFWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N.C5H8O4/c1-5-9-13(10-6-2,11-7-3)12-8-4;1-2-3(4(6)7)5(8)9/h5-12H2,1-4H3;3H,2H2,1H3,(H,6,7)(H,8,9)/q+1;.
What are the key properties of 2-ethylpropanedioic acid;tetrapropylazanium?
2-ethylpropanedioic acid;tetrapropylazanium has a molecular weight of 318.48 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylpropanedioic acid;tetrapropylazanium is sourced from PubChem (CID 87067032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).