ethyl (6E)-6-[2-acetyloxyethyl(cyano)hydrazinylidene]hexanoate

C13H21N3O4 — CID 139230566

IUPACethyl (6E)-6-[2-acetyloxyethyl(cyano)hydrazinylidene]hexanoate
SMILESCCOC(=O)CCCC/C=N/N(C#N)CCOC(C)=O
InChIInChI=1S/C13H21N3O4/c1-3-19-13(18)7-5-4-6-8-15-16(11-14)9-10-20-12(2)17/h8H,3-7,9-10H2,1-2H3/b15-8+
InChIKeyQLEPPSQHPKNKCG-OVCLIPMQSA-N
MW283.33 g/mol
LogP1.44
Rot. Bonds10

About ethyl (6E)-6-[2-acetyloxyethyl(cyano)hydrazinylidene]hexanoate

ethyl (6E)-6-[2-acetyloxyethyl(cyano)hydrazinylidene]hexanoate (PubChem CID 139230566) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is ethyl (6E)-6-[2-acetyloxyethyl(cyano)hydrazinylidene]hexanoate.

Molecular Properties

Compound Nameethyl (6E)-6-[2-acetyloxyethyl(cyano)hydrazinylidene]hexanoate
PubChem CID139230566
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Nameethyl (6E)-6-[2-acetyloxyethyl(cyano)hydrazinylidene]hexanoate
SMILESCCOC(=O)CCCC/C=N/N(C#N)CCOC(C)=O
InChIInChI=1S/C13H21N3O4/c1-3-19-13(18)7-5-4-6-8-15-16(11-14)9-10-20-12(2)17/h8H,3-7,9-10H2,1-2H3/b15-8+
InChIKeyQLEPPSQHPKNKCG-OVCLIPMQSA-N
XLogP1.44
TPSA91.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of ethyl (6E)-6-[2-acetyloxyethyl(cyano)hydrazinylidene]hexanoate?
The IUPAC name of ethyl (6E)-6-[2-acetyloxyethyl(cyano)hydrazinylidene]hexanoate (CID 139230566) is ethyl (6E)-6-[2-acetyloxyethyl(cyano)hydrazinylidene]hexanoate.
What is the SMILES notation for ethyl (6E)-6-[2-acetyloxyethyl(cyano)hydrazinylidene]hexanoate?
The canonical SMILES for ethyl (6E)-6-[2-acetyloxyethyl(cyano)hydrazinylidene]hexanoate is CCOC(=O)CCCC/C=N/N(C#N)CCOC(C)=O.
What is the InChIKey of ethyl (6E)-6-[2-acetyloxyethyl(cyano)hydrazinylidene]hexanoate?
The InChIKey is QLEPPSQHPKNKCG-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-3-19-13(18)7-5-4-6-8-15-16(11-14)9-10-20-12(2)17/h8H,3-7,9-10H2,1-2H3/b15-8+.
What are the key properties of ethyl (6E)-6-[2-acetyloxyethyl(cyano)hydrazinylidene]hexanoate?
ethyl (6E)-6-[2-acetyloxyethyl(cyano)hydrazinylidene]hexanoate has a molecular weight of 283.33 g/mol, XLogP of 1.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E)-6-[2-acetyloxyethyl(cyano)hydrazinylidene]hexanoate is sourced from PubChem (CID 139230566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).