ethyl (6E)-6-[cyano-(4-ethoxy-4-oxobutyl)hydrazinylidene]hexanoate

C15H25N3O4 — CID 139230562

IUPACethyl (6E)-6-[cyano-(4-ethoxy-4-oxobutyl)hydrazinylidene]hexanoate
SMILESCCOC(=O)CCCC/C=N/N(C#N)CCCC(=O)OCC
InChIInChI=1S/C15H25N3O4/c1-3-21-14(19)9-6-5-7-11-17-18(13-16)12-8-10-15(20)22-4-2/h11H,3-10,12H2,1-2H3/b17-11+
InChIKeyUKUXHKUSPGNXRY-GZTJUZNOSA-N
MW311.38 g/mol
LogP2.22
Rot. Bonds12

About ethyl (6E)-6-[cyano-(4-ethoxy-4-oxobutyl)hydrazinylidene]hexanoate

ethyl (6E)-6-[cyano-(4-ethoxy-4-oxobutyl)hydrazinylidene]hexanoate (PubChem CID 139230562) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is ethyl (6E)-6-[cyano-(4-ethoxy-4-oxobutyl)hydrazinylidene]hexanoate.

Molecular Properties

Compound Nameethyl (6E)-6-[cyano-(4-ethoxy-4-oxobutyl)hydrazinylidene]hexanoate
PubChem CID139230562
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Nameethyl (6E)-6-[cyano-(4-ethoxy-4-oxobutyl)hydrazinylidene]hexanoate
SMILESCCOC(=O)CCCC/C=N/N(C#N)CCCC(=O)OCC
InChIInChI=1S/C15H25N3O4/c1-3-21-14(19)9-6-5-7-11-17-18(13-16)12-8-10-15(20)22-4-2/h11H,3-10,12H2,1-2H3/b17-11+
InChIKeyUKUXHKUSPGNXRY-GZTJUZNOSA-N
XLogP2.22
TPSA91.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (6E)-6-[cyano(hexyl)hydrazinylidene]hexanoate
CID 139230558
ethyl 4-[cyano-[(E)-octylideneamino]amino]butanoate
CID 139230561
ethyl 4-[[(E)-4-acetyloxybutylideneamino]-cyanoamino]butanoate
CID 139230563
ethyl (6E)-6-[2-acetyloxyethyl(cyano)hydrazinylidene]hexanoate
CID 139230566

Frequently Asked Questions

What is the IUPAC name of ethyl (6E)-6-[cyano-(4-ethoxy-4-oxobutyl)hydrazinylidene]hexanoate?
The IUPAC name of ethyl (6E)-6-[cyano-(4-ethoxy-4-oxobutyl)hydrazinylidene]hexanoate (CID 139230562) is ethyl (6E)-6-[cyano-(4-ethoxy-4-oxobutyl)hydrazinylidene]hexanoate.
What is the SMILES notation for ethyl (6E)-6-[cyano-(4-ethoxy-4-oxobutyl)hydrazinylidene]hexanoate?
The canonical SMILES for ethyl (6E)-6-[cyano-(4-ethoxy-4-oxobutyl)hydrazinylidene]hexanoate is CCOC(=O)CCCC/C=N/N(C#N)CCCC(=O)OCC.
What is the InChIKey of ethyl (6E)-6-[cyano-(4-ethoxy-4-oxobutyl)hydrazinylidene]hexanoate?
The InChIKey is UKUXHKUSPGNXRY-GZTJUZNOSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-3-21-14(19)9-6-5-7-11-17-18(13-16)12-8-10-15(20)22-4-2/h11H,3-10,12H2,1-2H3/b17-11+.
What are the key properties of ethyl (6E)-6-[cyano-(4-ethoxy-4-oxobutyl)hydrazinylidene]hexanoate?
ethyl (6E)-6-[cyano-(4-ethoxy-4-oxobutyl)hydrazinylidene]hexanoate has a molecular weight of 311.38 g/mol, XLogP of 2.22, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E)-6-[cyano-(4-ethoxy-4-oxobutyl)hydrazinylidene]hexanoate is sourced from PubChem (CID 139230562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).