but-3-enoate;tetraethylazanium

C12H25NO2 — CID 137404690

IUPACbut-3-enoate;tetraethylazanium
SMILESC=CCC(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C4H6O2/c1-5-9(6-2,7-3)8-4;1-2-3-4(5)6/h5-8H2,1-4H3;2H,1,3H2,(H,5,6)/q+1;/p-1
InChIKeyMYJWGAITJLVXTP-UHFFFAOYSA-M
MW215.34 g/mol
LogP1.20
Rot. Bonds6

About but-3-enoate;tetraethylazanium

but-3-enoate;tetraethylazanium (PubChem CID 137404690) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is but-3-enoate;tetraethylazanium.

Molecular Properties

Compound Namebut-3-enoate;tetraethylazanium
PubChem CID137404690
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Namebut-3-enoate;tetraethylazanium
SMILESC=CCC(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C4H6O2/c1-5-9(6-2,7-3)8-4;1-2-3-4(5)6/h5-8H2,1-4H3;2H,1,3H2,(H,5,6)/q+1;/p-1
InChIKeyMYJWGAITJLVXTP-UHFFFAOYSA-M
XLogP1.20
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enoate;tetraethylazanium?
The IUPAC name of but-3-enoate;tetraethylazanium (CID 137404690) is but-3-enoate;tetraethylazanium.
What is the SMILES notation for but-3-enoate;tetraethylazanium?
The canonical SMILES for but-3-enoate;tetraethylazanium is C=CCC(=O)[O-].CC[N+](CC)(CC)CC.
What is the InChIKey of but-3-enoate;tetraethylazanium?
The InChIKey is MYJWGAITJLVXTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C4H6O2/c1-5-9(6-2,7-3)8-4;1-2-3-4(5)6/h5-8H2,1-4H3;2H,1,3H2,(H,5,6)/q+1;/p-1.
What are the key properties of but-3-enoate;tetraethylazanium?
but-3-enoate;tetraethylazanium has a molecular weight of 215.34 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoate;tetraethylazanium is sourced from PubChem (CID 137404690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).