ethyl (E)-4-(ethylamino)-4-oxobut-2-enoate

C8H13NO3 — CID 21318469

IUPACethyl (E)-4-(ethylamino)-4-oxobut-2-enoate
SMILESCCNC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C8H13NO3/c1-3-9-7(10)5-6-8(11)12-4-2/h5-6H,3-4H2,1-2H3,(H,9,10)/b6-5+
InChIKeyHQLVLAGOVHPVAC-AATRIKPKSA-N
MW171.20 g/mol
LogP0.24
Rot. Bonds4

About ethyl (E)-4-(ethylamino)-4-oxobut-2-enoate

ethyl (E)-4-(ethylamino)-4-oxobut-2-enoate (PubChem CID 21318469) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl (E)-4-(ethylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(ethylamino)-4-oxobut-2-enoate
PubChem CID21318469
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl (E)-4-(ethylamino)-4-oxobut-2-enoate
SMILESCCNC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C8H13NO3/c1-3-9-7(10)5-6-8(11)12-4-2/h5-6H,3-4H2,1-2H3,(H,9,10)/b6-5+
InChIKeyHQLVLAGOVHPVAC-AATRIKPKSA-N
XLogP0.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.24
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(ethylamino)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-(ethylamino)-4-oxobut-2-enoate (CID 21318469) is ethyl (E)-4-(ethylamino)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(ethylamino)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-(ethylamino)-4-oxobut-2-enoate is CCNC(=O)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-(ethylamino)-4-oxobut-2-enoate?
The InChIKey is HQLVLAGOVHPVAC-AATRIKPKSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-9-7(10)5-6-8(11)12-4-2/h5-6H,3-4H2,1-2H3,(H,9,10)/b6-5+.
What are the key properties of ethyl (E)-4-(ethylamino)-4-oxobut-2-enoate?
ethyl (E)-4-(ethylamino)-4-oxobut-2-enoate has a molecular weight of 171.20 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(ethylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 21318469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).