ethyl (Z,3E)-3-(acetylhydrazinylidene)-4-(ethylideneamino)hex-4-enoate

C12H19N3O3 — CID 123312494

IUPACethyl (Z,3E)-3-(acetylhydrazinylidene)-4-(ethylideneamino)hex-4-enoate
SMILESC/C=C(\N=C\C)C(/CC(=O)OCC)=N/NC(C)=O
InChIInChI=1S/C12H19N3O3/c1-5-10(13-6-2)11(15-14-9(4)16)8-12(17)18-7-3/h5-6H,7-8H2,1-4H3,(H,14,16)/b10-5-,13-6+,15-11+
InChIKeyRKZCBGQVEDCYSC-SOMZHVAFSA-N
MW253.30 g/mol
LogP1.43
Rot. Bonds6

About ethyl (Z,3E)-3-(acetylhydrazinylidene)-4-(ethylideneamino)hex-4-enoate

ethyl (Z,3E)-3-(acetylhydrazinylidene)-4-(ethylideneamino)hex-4-enoate (PubChem CID 123312494) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl (Z,3E)-3-(acetylhydrazinylidene)-4-(ethylideneamino)hex-4-enoate.

Molecular Properties

Compound Nameethyl (Z,3E)-3-(acetylhydrazinylidene)-4-(ethylideneamino)hex-4-enoate
PubChem CID123312494
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nameethyl (Z,3E)-3-(acetylhydrazinylidene)-4-(ethylideneamino)hex-4-enoate
SMILESC/C=C(\N=C\C)C(/CC(=O)OCC)=N/NC(C)=O
InChIInChI=1S/C12H19N3O3/c1-5-10(13-6-2)11(15-14-9(4)16)8-12(17)18-7-3/h5-6H,7-8H2,1-4H3,(H,14,16)/b10-5-,13-6+,15-11+
InChIKeyRKZCBGQVEDCYSC-SOMZHVAFSA-N
XLogP1.43
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (Z,3E)-3-(acetylhydrazinylidene)-4-(ethylideneamino)hex-4-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 3-(acetylhydrazinylidene)-3-aminopropanoate
CID 73177102
diethyl 3-(acetylhydrazinylidene)pentanedioate
CID 3383221
diethyl 2-(carbamoylhydrazinylidene)butanedioate
CID 131879435
ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate
CID 5385390
potassium;diethyl propanedioate;sulfanide
CID 159289328
ethyl (Z)-3-(methylideneamino)pent-3-enoate
CID 143366239
ethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate
CID 143409146
ethyl 3-(ethoxycarbonylhydrazinylidene)butanoate
CID 566543
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,3E)-3-(acetylhydrazinylidene)-4-(ethylideneamino)hex-4-enoate?
The IUPAC name of ethyl (Z,3E)-3-(acetylhydrazinylidene)-4-(ethylideneamino)hex-4-enoate (CID 123312494) is ethyl (Z,3E)-3-(acetylhydrazinylidene)-4-(ethylideneamino)hex-4-enoate.
What is the SMILES notation for ethyl (Z,3E)-3-(acetylhydrazinylidene)-4-(ethylideneamino)hex-4-enoate?
The canonical SMILES for ethyl (Z,3E)-3-(acetylhydrazinylidene)-4-(ethylideneamino)hex-4-enoate is C/C=C(\N=C\C)C(/CC(=O)OCC)=N/NC(C)=O.
What is the InChIKey of ethyl (Z,3E)-3-(acetylhydrazinylidene)-4-(ethylideneamino)hex-4-enoate?
The InChIKey is RKZCBGQVEDCYSC-SOMZHVAFSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-5-10(13-6-2)11(15-14-9(4)16)8-12(17)18-7-3/h5-6H,7-8H2,1-4H3,(H,14,16)/b10-5-,13-6+,15-11+.
What are the key properties of ethyl (Z,3E)-3-(acetylhydrazinylidene)-4-(ethylideneamino)hex-4-enoate?
ethyl (Z,3E)-3-(acetylhydrazinylidene)-4-(ethylideneamino)hex-4-enoate has a molecular weight of 253.30 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,3E)-3-(acetylhydrazinylidene)-4-(ethylideneamino)hex-4-enoate is sourced from PubChem (CID 123312494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).