methyl (E)-4-(dimethylamino)-2-oxobut-3-enoate

C7H11NO3 — CID 59761555

IUPACmethyl (E)-4-(dimethylamino)-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C/N(C)C
InChIInChI=1S/C7H11NO3/c1-8(2)5-4-6(9)7(10)11-3/h4-5H,1-3H3/b5-4+
InChIKeyXPYJCKBYZDSVTK-SNAWJCMRSA-N
MW157.17 g/mol
LogP-0.20
Rot. Bonds3

About methyl (E)-4-(dimethylamino)-2-oxobut-3-enoate

methyl (E)-4-(dimethylamino)-2-oxobut-3-enoate (PubChem CID 59761555) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl (E)-4-(dimethylamino)-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(dimethylamino)-2-oxobut-3-enoate
PubChem CID59761555
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namemethyl (E)-4-(dimethylamino)-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C/N(C)C
InChIInChI=1S/C7H11NO3/c1-8(2)5-4-6(9)7(10)11-3/h4-5H,1-3H3/b5-4+
InChIKeyXPYJCKBYZDSVTK-SNAWJCMRSA-N
XLogP-0.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(dimethylamino)-2-oxobut-3-enoate?
The IUPAC name of methyl (E)-4-(dimethylamino)-2-oxobut-3-enoate (CID 59761555) is methyl (E)-4-(dimethylamino)-2-oxobut-3-enoate.
What is the SMILES notation for methyl (E)-4-(dimethylamino)-2-oxobut-3-enoate?
The canonical SMILES for methyl (E)-4-(dimethylamino)-2-oxobut-3-enoate is COC(=O)C(=O)/C=C/N(C)C.
What is the InChIKey of methyl (E)-4-(dimethylamino)-2-oxobut-3-enoate?
The InChIKey is XPYJCKBYZDSVTK-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H11NO3/c1-8(2)5-4-6(9)7(10)11-3/h4-5H,1-3H3/b5-4+.
What are the key properties of methyl (E)-4-(dimethylamino)-2-oxobut-3-enoate?
methyl (E)-4-(dimethylamino)-2-oxobut-3-enoate has a molecular weight of 157.17 g/mol, XLogP of -0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(dimethylamino)-2-oxobut-3-enoate is sourced from PubChem (CID 59761555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).