ethyl (3E)-3-[(E)-1,4-dimethoxybutan-2-ylidenehydrazinylidene]butanoate

C12H22N2O4 — CID 54606155

IUPACethyl (3E)-3-[(E)-1,4-dimethoxybutan-2-ylidenehydrazinylidene]butanoate
SMILESCCOC(=O)C/C(C)=N/N=C(\CCOC)COC
InChIInChI=1S/C12H22N2O4/c1-5-18-12(15)8-10(2)13-14-11(9-17-4)6-7-16-3/h5-9H2,1-4H3/b13-10+,14-11+
InChIKeyCCYQVKGLWSICAI-IFQMDVHZSA-N
MW258.32 g/mol
LogP1.44
Rot. Bonds9

About ethyl (3E)-3-[(E)-1,4-dimethoxybutan-2-ylidenehydrazinylidene]butanoate

ethyl (3E)-3-[(E)-1,4-dimethoxybutan-2-ylidenehydrazinylidene]butanoate (PubChem CID 54606155) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl (3E)-3-[(E)-1,4-dimethoxybutan-2-ylidenehydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl (3E)-3-[(E)-1,4-dimethoxybutan-2-ylidenehydrazinylidene]butanoate
PubChem CID54606155
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nameethyl (3E)-3-[(E)-1,4-dimethoxybutan-2-ylidenehydrazinylidene]butanoate
SMILESCCOC(=O)C/C(C)=N/N=C(\CCOC)COC
InChIInChI=1S/C12H22N2O4/c1-5-18-12(15)8-10(2)13-14-11(9-17-4)6-7-16-3/h5-9H2,1-4H3/b13-10+,14-11+
InChIKeyCCYQVKGLWSICAI-IFQMDVHZSA-N
XLogP1.44
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (3E)-3-[(E)-1,4-dimethoxybutan-2-ylidenehydrazinylidene]butanoate?
The IUPAC name of ethyl (3E)-3-[(E)-1,4-dimethoxybutan-2-ylidenehydrazinylidene]butanoate (CID 54606155) is ethyl (3E)-3-[(E)-1,4-dimethoxybutan-2-ylidenehydrazinylidene]butanoate.
What is the SMILES notation for ethyl (3E)-3-[(E)-1,4-dimethoxybutan-2-ylidenehydrazinylidene]butanoate?
The canonical SMILES for ethyl (3E)-3-[(E)-1,4-dimethoxybutan-2-ylidenehydrazinylidene]butanoate is CCOC(=O)C/C(C)=N/N=C(\CCOC)COC.
What is the InChIKey of ethyl (3E)-3-[(E)-1,4-dimethoxybutan-2-ylidenehydrazinylidene]butanoate?
The InChIKey is CCYQVKGLWSICAI-IFQMDVHZSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-5-18-12(15)8-10(2)13-14-11(9-17-4)6-7-16-3/h5-9H2,1-4H3/b13-10+,14-11+.
What are the key properties of ethyl (3E)-3-[(E)-1,4-dimethoxybutan-2-ylidenehydrazinylidene]butanoate?
ethyl (3E)-3-[(E)-1,4-dimethoxybutan-2-ylidenehydrazinylidene]butanoate has a molecular weight of 258.32 g/mol, XLogP of 1.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-[(E)-1,4-dimethoxybutan-2-ylidenehydrazinylidene]butanoate is sourced from PubChem (CID 54606155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).