ethyl (E)-3-(ethylamino)but-2-enoate

C8H15NO2 — CID 6392798

IUPACethyl (E)-3-(ethylamino)but-2-enoate
SMILESCCN/C(C)=C/C(=O)OCC
InChIInChI=1S/C8H15NO2/c1-4-9-7(3)6-8(10)11-5-2/h6,9H,4-5H2,1-3H3/b7-6+
InChIKeyMRDCWMLXFWVCIR-VOTSOKGWSA-N
MW157.21 g/mol
LogP1.06
Rot. Bonds4

About ethyl (E)-3-(ethylamino)but-2-enoate

ethyl (E)-3-(ethylamino)but-2-enoate (PubChem CID 6392798) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is ethyl (E)-3-(ethylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(ethylamino)but-2-enoate
PubChem CID6392798
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameethyl (E)-3-(ethylamino)but-2-enoate
SMILESCCN/C(C)=C/C(=O)OCC
InChIInChI=1S/C8H15NO2/c1-4-9-7(3)6-8(10)11-5-2/h6,9H,4-5H2,1-3H3/b7-6+
InChIKeyMRDCWMLXFWVCIR-VOTSOKGWSA-N
XLogP1.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.06
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)-3-(ethylamino)but-2-enoate?
The IUPAC name of ethyl (E)-3-(ethylamino)but-2-enoate (CID 6392798) is ethyl (E)-3-(ethylamino)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-(ethylamino)but-2-enoate?
The canonical SMILES for ethyl (E)-3-(ethylamino)but-2-enoate is CCN/C(C)=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-(ethylamino)but-2-enoate?
The InChIKey is MRDCWMLXFWVCIR-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-9-7(3)6-8(10)11-5-2/h6,9H,4-5H2,1-3H3/b7-6+.
What are the key properties of ethyl (E)-3-(ethylamino)but-2-enoate?
ethyl (E)-3-(ethylamino)but-2-enoate has a molecular weight of 157.21 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(ethylamino)but-2-enoate is sourced from PubChem (CID 6392798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).