azanium but-3-enoate

C4H9NO2 — CID 87111540

IUPACazanium but-3-enoate
SMILESC=CCC(=O)[O-].[NH4+]
InChIInChI=1S/C4H6O2.H3N/c1-2-3-4(5)6;/h2H,1,3H2,(H,5,6);1H3
InChIKeyOLPDYDWAPLLGDD-UHFFFAOYSA-N
MW103.12 g/mol
LogP-0.31
Rot. Bonds2

About azanium but-3-enoate

azanium but-3-enoate (PubChem CID 87111540) has the molecular formula C4H9NO2 and a molecular weight of 103.12 g/mol. Its IUPAC name is azanium but-3-enoate.

Molecular Properties

Compound Nameazanium but-3-enoate
PubChem CID87111540
Molecular FormulaC4H9NO2
Molecular Weight103.12 g/mol
Exact Mass103.06
IUPAC Nameazanium but-3-enoate
SMILESC=CCC(=O)[O-].[NH4+]
InChIInChI=1S/C4H6O2.H3N/c1-2-3-4(5)6;/h2H,1,3H2,(H,5,6);1H3
InChIKeyOLPDYDWAPLLGDD-UHFFFAOYSA-N
XLogP-0.31
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.12
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

but-3-enoate;triethyl(prop-2-enyl)azanium
CID 174488923
sodium hexa-3,5-dienoate
CID 74086378
diazanium;prop-1-ene;diacetate
CID 159968490
dipotassium;3-bromoprop-1-ene;carbonate
CID 86748963
(213C)pent-4-en-2-one
CID 173180315
3-sulfanylidenepropanoate
CID 22288105
nona-1,8-diene-4,6-dione
CID 88861984
disodium;but-3-enoate;2-phenylethenesulfonate
CID 173243903
tris(prop-2-enyl)azanium acetate
CID 87689086
tetrakis(prop-2-enyl)phosphanium acetate
CID 87134475
2-prop-2-enoxyacetate
CID 19028340
(E)-2,3-bis(prop-2-enyl)but-2-enedioic acid
CID 87162043

Frequently Asked Questions

What is the IUPAC name of azanium but-3-enoate?
The IUPAC name of azanium but-3-enoate (CID 87111540) is azanium but-3-enoate.
What is the SMILES notation for azanium but-3-enoate?
The canonical SMILES for azanium but-3-enoate is C=CCC(=O)[O-].[NH4+].
What is the InChIKey of azanium but-3-enoate?
The InChIKey is OLPDYDWAPLLGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.H3N/c1-2-3-4(5)6;/h2H,1,3H2,(H,5,6);1H3.
What are the key properties of azanium but-3-enoate?
azanium but-3-enoate has a molecular weight of 103.12 g/mol, XLogP of -0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium but-3-enoate is sourced from PubChem (CID 87111540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).