azanium 2-ethylbut-2-enoate

C6H13NO2 — CID 141087619

IUPACazanium 2-ethylbut-2-enoate
SMILESCC=C(CC)C(=O)[O-].[NH4+]
InChIInChI=1S/C6H10O2.H3N/c1-3-5(4-2)6(7)8;/h3H,4H2,1-2H3,(H,7,8);1H3
InChIKeyRDEXYCITBWENHG-UHFFFAOYSA-N
MW131.17 g/mol
LogP0.47
Rot. Bonds2

About azanium 2-ethylbut-2-enoate

azanium 2-ethylbut-2-enoate (PubChem CID 141087619) has the molecular formula C6H13NO2 and a molecular weight of 131.17 g/mol. Its IUPAC name is azanium 2-ethylbut-2-enoate.

Molecular Properties

Compound Nameazanium 2-ethylbut-2-enoate
PubChem CID141087619
Molecular FormulaC6H13NO2
Molecular Weight131.17 g/mol
Exact Mass131.09
IUPAC Nameazanium 2-ethylbut-2-enoate
SMILESCC=C(CC)C(=O)[O-].[NH4+]
InChIInChI=1S/C6H10O2.H3N/c1-3-5(4-2)6(7)8;/h3H,4H2,1-2H3,(H,7,8);1H3
InChIKeyRDEXYCITBWENHG-UHFFFAOYSA-N
XLogP0.47
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.17
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

magnesium bis(2-ethylidenepentanoate)
CID 156698834
magnesium 2-ethylbut-2-enedioate
CID 173198263
3-ethylpent-3-en-2-one
CID 54009630
(E)-2-ethylbut-2-enoic acid;hydrate
CID 162318068
diazanium;oxalate;propanoic acid
CID 172775496
3-ethyl-6-methylhept-2-en-4-one
CID 103447291
(E)-2-ethyl-N,N-dimethylbut-2-enamide
CID 143612571
propanoate;uranium(4+)
CID 51035197
indium(1+);propanoate
CID 101213769
trisodium;propanoate
CID 86625665
propanoate;hydrate
CID 19032208
propanoate;tin(4+)
CID 167712674

Frequently Asked Questions

What is the IUPAC name of azanium 2-ethylbut-2-enoate?
The IUPAC name of azanium 2-ethylbut-2-enoate (CID 141087619) is azanium 2-ethylbut-2-enoate.
What is the SMILES notation for azanium 2-ethylbut-2-enoate?
The canonical SMILES for azanium 2-ethylbut-2-enoate is CC=C(CC)C(=O)[O-].[NH4+].
What is the InChIKey of azanium 2-ethylbut-2-enoate?
The InChIKey is RDEXYCITBWENHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.H3N/c1-3-5(4-2)6(7)8;/h3H,4H2,1-2H3,(H,7,8);1H3.
What are the key properties of azanium 2-ethylbut-2-enoate?
azanium 2-ethylbut-2-enoate has a molecular weight of 131.17 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-ethylbut-2-enoate is sourced from PubChem (CID 141087619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).