ethyl (E)-4-(2,2-dimethylhydrazinyl)-4-oxobut-2-enoate

C8H14N2O3 — CID 163486572

IUPACethyl (E)-4-(2,2-dimethylhydrazinyl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NN(C)C
InChIInChI=1S/C8H14N2O3/c1-4-13-8(12)6-5-7(11)9-10(2)3/h5-6H,4H2,1-3H3,(H,9,11)/b6-5+
InChIKeyCJAVUPWGLVWWAS-AATRIKPKSA-N
MW186.21 g/mol
LogP-0.30
Rot. Bonds4

About ethyl (E)-4-(2,2-dimethylhydrazinyl)-4-oxobut-2-enoate

ethyl (E)-4-(2,2-dimethylhydrazinyl)-4-oxobut-2-enoate (PubChem CID 163486572) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl (E)-4-(2,2-dimethylhydrazinyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2,2-dimethylhydrazinyl)-4-oxobut-2-enoate
PubChem CID163486572
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Nameethyl (E)-4-(2,2-dimethylhydrazinyl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NN(C)C
InChIInChI=1S/C8H14N2O3/c1-4-13-8(12)6-5-7(11)9-10(2)3/h5-6H,4H2,1-3H3,(H,9,11)/b6-5+
InChIKeyCJAVUPWGLVWWAS-AATRIKPKSA-N
XLogP-0.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 3-(2,2-dimethylhydrazinyl)prop-2-enoate
CID 143226823
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E)-3-(2,2-dimethylhydrazinyl)but-2-enoate
CID 10057986
ethyl (Z)-4-oxohex-2-enoate
CID 10725597
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
ethyl 4-oxohept-2-enoate
CID 71425644
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2,2-dimethylhydrazinyl)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-(2,2-dimethylhydrazinyl)-4-oxobut-2-enoate (CID 163486572) is ethyl (E)-4-(2,2-dimethylhydrazinyl)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2,2-dimethylhydrazinyl)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-(2,2-dimethylhydrazinyl)-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)NN(C)C.
What is the InChIKey of ethyl (E)-4-(2,2-dimethylhydrazinyl)-4-oxobut-2-enoate?
The InChIKey is CJAVUPWGLVWWAS-AATRIKPKSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-4-13-8(12)6-5-7(11)9-10(2)3/h5-6H,4H2,1-3H3,(H,9,11)/b6-5+.
What are the key properties of ethyl (E)-4-(2,2-dimethylhydrazinyl)-4-oxobut-2-enoate?
ethyl (E)-4-(2,2-dimethylhydrazinyl)-4-oxobut-2-enoate has a molecular weight of 186.21 g/mol, XLogP of -0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2,2-dimethylhydrazinyl)-4-oxobut-2-enoate is sourced from PubChem (CID 163486572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).