ethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate

C10H15NO3 — CID 135009610

IUPACethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate
SMILESCCOC(=O)C(/C=C\C(C)=O)=C(\C)N
InChIInChI=1S/C10H15NO3/c1-4-14-10(13)9(8(3)11)6-5-7(2)12/h5-6H,4,11H2,1-3H3/b6-5-,9-8+
InChIKeyXXRDDGQNONDWQF-UEPDSTOUSA-N
MW197.23 g/mol
LogP0.93
Rot. Bonds4

About ethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate

ethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate (PubChem CID 135009610) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is ethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate.

Molecular Properties

Compound Nameethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate
PubChem CID135009610
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate
SMILESCCOC(=O)C(/C=C\C(C)=O)=C(\C)N
InChIInChI=1S/C10H15NO3/c1-4-14-10(13)9(8(3)11)6-5-7(2)12/h5-6H,4,11H2,1-3H3/b6-5-,9-8+
InChIKeyXXRDDGQNONDWQF-UEPDSTOUSA-N
XLogP0.93
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate
CID 12101946
Methyl 2-amino-5-fluorocyclohepta-1,4,6-triene-1-carboxylate
CID 142819048
Methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 71445290
methyl (2Z)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 2779399
Methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 5238904
methyl (E,2Z)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 5709080
methyl (E,2E)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 6394593
methyl (3Z)-2-(aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 44717428
methyl (Z,2Z)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 98087472
1,4-Cyclopentadiene-1-carboxylic acid, 3-(1-aminoethylidene)-, methyl ester
CID 5367342
tert-butyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate
CID 102484674
ethyl (E,2Z)-2-(1-aminoethylidene)hex-3-enoate
CID 58117327

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate?
The IUPAC name of ethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate (CID 135009610) is ethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate.
What is the SMILES notation for ethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate?
The canonical SMILES for ethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate is CCOC(=O)C(/C=C\C(C)=O)=C(\C)N.
What is the InChIKey of ethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate?
The InChIKey is XXRDDGQNONDWQF-UEPDSTOUSA-N. The full InChI is InChI=1S/C10H15NO3/c1-4-14-10(13)9(8(3)11)6-5-7(2)12/h5-6H,4,11H2,1-3H3/b6-5-,9-8+.
What are the key properties of ethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate?
ethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate has a molecular weight of 197.23 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate is sourced from PubChem (CID 135009610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).