[(Z)-4-amino-4-oxobut-2-enyl] acetate;ethane

C8H15NO3 — CID 169106172

IUPAC[(Z)-4-amino-4-oxobut-2-enyl] acetate;ethane
SMILESCC.CC(=O)OC/C=C\C(N)=O
InChIInChI=1S/C6H9NO3.C2H6/c1-5(8)10-4-2-3-6(7)9;1-2/h2-3H,4H2,1H3,(H2,7,9);1-2H3/b3-2-;
InChIKeyIRECEFGSURGRIZ-OLGQORCHSA-N
MW173.21 g/mol
LogP0.62
Rot. Bonds3

About [(Z)-4-amino-4-oxobut-2-enyl] acetate;ethane

[(Z)-4-amino-4-oxobut-2-enyl] acetate;ethane (PubChem CID 169106172) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is [(Z)-4-amino-4-oxobut-2-enyl] acetate;ethane.

Molecular Properties

Compound Name[(Z)-4-amino-4-oxobut-2-enyl] acetate;ethane
PubChem CID169106172
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name[(Z)-4-amino-4-oxobut-2-enyl] acetate;ethane
SMILESCC.CC(=O)OC/C=C\C(N)=O
InChIInChI=1S/C6H9NO3.C2H6/c1-5(8)10-4-2-3-6(7)9;1-2/h2-3H,4H2,1H3,(H2,7,9);1-2H3/b3-2-;
InChIKeyIRECEFGSURGRIZ-OLGQORCHSA-N
XLogP0.62
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-5,5-dimethyl-4-oxohex-2-enyl] acetate
CID 100943080
4-hydroxybut-2-enyl acetate
CID 54073989
[(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate
CID 101000206
4-ethoxypenta-2,4-dienyl acetate
CID 123296017
acetamide;hepta-2,5-dienediamide
CID 174662620
(E)-4-bromobut-2-enamide;ethane
CID 145199796
[(2E,4E)-4-methylocta-2,4-dienyl] acetate
CID 21472571
5-oxohex-2-enamide
CID 53395079
[(E)-13-hydroxytridec-2-enyl] acetate
CID 11715833
[(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate
CID 11127322
3-methylbut-2-enyl acetate
CID 87304509
[(E)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate
CID 44514812

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-amino-4-oxobut-2-enyl] acetate;ethane?
The IUPAC name of [(Z)-4-amino-4-oxobut-2-enyl] acetate;ethane (CID 169106172) is [(Z)-4-amino-4-oxobut-2-enyl] acetate;ethane.
What is the SMILES notation for [(Z)-4-amino-4-oxobut-2-enyl] acetate;ethane?
The canonical SMILES for [(Z)-4-amino-4-oxobut-2-enyl] acetate;ethane is CC.CC(=O)OC/C=C\C(N)=O.
What is the InChIKey of [(Z)-4-amino-4-oxobut-2-enyl] acetate;ethane?
The InChIKey is IRECEFGSURGRIZ-OLGQORCHSA-N. The full InChI is InChI=1S/C6H9NO3.C2H6/c1-5(8)10-4-2-3-6(7)9;1-2/h2-3H,4H2,1H3,(H2,7,9);1-2H3/b3-2-;.
What are the key properties of [(Z)-4-amino-4-oxobut-2-enyl] acetate;ethane?
[(Z)-4-amino-4-oxobut-2-enyl] acetate;ethane has a molecular weight of 173.21 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-amino-4-oxobut-2-enyl] acetate;ethane is sourced from PubChem (CID 169106172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).