(E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide;2-methoxypropane

C13H25NO3 — CID 163385158

IUPAC(E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide;2-methoxypropane
SMILESC/C(C=O)=C(/C)C(=O)NC(C)C.COC(C)C
InChIInChI=1S/C9H15NO2.C4H10O/c1-6(2)10-9(12)8(4)7(3)5-11;1-4(2)5-3/h5-6H,1-4H3,(H,10,12);4H,1-3H3/b8-7+;
InChIKeyDCYCZDFMYLTXQP-USRGLUTNSA-N
MW243.35 g/mol
LogP2.09
Rot. Bonds4

About (E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide;2-methoxypropane

(E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide;2-methoxypropane (PubChem CID 163385158) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide;2-methoxypropane.

Molecular Properties

Compound Name(E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide;2-methoxypropane
PubChem CID163385158
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name(E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide;2-methoxypropane
SMILESC/C(C=O)=C(/C)C(=O)NC(C)C.COC(C)C
InChIInChI=1S/C9H15NO2.C4H10O/c1-6(2)10-9(12)8(4)7(3)5-11;1-4(2)5-3/h5-6H,1-4H3,(H,10,12);4H,1-3H3/b8-7+;
InChIKeyDCYCZDFMYLTXQP-USRGLUTNSA-N
XLogP2.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide;2-methoxypropane?
The IUPAC name of (E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide;2-methoxypropane (CID 163385158) is (E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide;2-methoxypropane.
What is the SMILES notation for (E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide;2-methoxypropane?
The canonical SMILES for (E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide;2-methoxypropane is C/C(C=O)=C(/C)C(=O)NC(C)C.COC(C)C.
What is the InChIKey of (E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide;2-methoxypropane?
The InChIKey is DCYCZDFMYLTXQP-USRGLUTNSA-N. The full InChI is InChI=1S/C9H15NO2.C4H10O/c1-6(2)10-9(12)8(4)7(3)5-11;1-4(2)5-3/h5-6H,1-4H3,(H,10,12);4H,1-3H3/b8-7+;.
What are the key properties of (E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide;2-methoxypropane?
(E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide;2-methoxypropane has a molecular weight of 243.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide;2-methoxypropane is sourced from PubChem (CID 163385158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).