(E)-4-ethoxy-4-(methylamino)but-3-en-2-one

C7H13NO2 — CID 45085695

IUPAC(E)-4-ethoxy-4-(methylamino)but-3-en-2-one
SMILESCCO/C(=C/C(C)=O)NC
InChIInChI=1S/C7H13NO2/c1-4-10-7(8-3)5-6(2)9/h5,8H,4H2,1-3H3/b7-5+
InChIKeyBWNRHPPFJWWUNK-FNORWQNLSA-N
MW143.19 g/mol
LogP0.67
Rot. Bonds4

About (E)-4-ethoxy-4-(methylamino)but-3-en-2-one

(E)-4-ethoxy-4-(methylamino)but-3-en-2-one (PubChem CID 45085695) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is (E)-4-ethoxy-4-(methylamino)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-ethoxy-4-(methylamino)but-3-en-2-one
PubChem CID45085695
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name(E)-4-ethoxy-4-(methylamino)but-3-en-2-one
SMILESCCO/C(=C/C(C)=O)NC
InChIInChI=1S/C7H13NO2/c1-4-10-7(8-3)5-6(2)9/h5,8H,4H2,1-3H3/b7-5+
InChIKeyBWNRHPPFJWWUNK-FNORWQNLSA-N
XLogP0.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one
CID 72745242
(Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one
CID 101098623
(E)-1-ethoxy-N,N'-dimethylethene-1,2-diamine
CID 167034906
(E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one
CID 100936418
potassium (Z)-1-ethoxy-3-oxobut-1-en-1-olate
CID 23661877
ethyl [(Z)-4-oxopent-2-en-2-yl] carbonate
CID 88770725
ethyl 4-acetyloxy-3-(methylamino)but-2-enoate
CID 173442900
ethyl acetate;oxoplatinum
CID 158371854
4-ethoxy-4-trimethylsilyloxybut-3-en-2-one
CID 71327852
bis(4-ethoxy-4-hydroxybut-3-en-2-one);bis(propan-2-ol);titanium
CID 137316213
(Z)-4-ethoxy-4-hydroxybut-3-en-2-one;(E)-4-ethoxy-4-hydroxybut-3-en-2-one;bis(propan-2-ol);titanium
CID 137156391
ethyl N-methylcarbamate;formaldehyde
CID 160650405

Frequently Asked Questions

What is the IUPAC name of (E)-4-ethoxy-4-(methylamino)but-3-en-2-one?
The IUPAC name of (E)-4-ethoxy-4-(methylamino)but-3-en-2-one (CID 45085695) is (E)-4-ethoxy-4-(methylamino)but-3-en-2-one.
What is the SMILES notation for (E)-4-ethoxy-4-(methylamino)but-3-en-2-one?
The canonical SMILES for (E)-4-ethoxy-4-(methylamino)but-3-en-2-one is CCO/C(=C/C(C)=O)NC.
What is the InChIKey of (E)-4-ethoxy-4-(methylamino)but-3-en-2-one?
The InChIKey is BWNRHPPFJWWUNK-FNORWQNLSA-N. The full InChI is InChI=1S/C7H13NO2/c1-4-10-7(8-3)5-6(2)9/h5,8H,4H2,1-3H3/b7-5+.
What are the key properties of (E)-4-ethoxy-4-(methylamino)but-3-en-2-one?
(E)-4-ethoxy-4-(methylamino)but-3-en-2-one has a molecular weight of 143.19 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethoxy-4-(methylamino)but-3-en-2-one is sourced from PubChem (CID 45085695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).