ethyl 4-[(2E)-2-(cyclohexylmethylidene)hydrazinyl]-4-oxobutanoate

C13H22N2O3 — CID 134857208

IUPACethyl 4-[(2E)-2-(cyclohexylmethylidene)hydrazinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N/N=C/C1CCCCC1
InChIInChI=1S/C13H22N2O3/c1-2-18-13(17)9-8-12(16)15-14-10-11-6-4-3-5-7-11/h10-11H,2-9H2,1H3,(H,15,16)/b14-10+
InChIKeySTJHLQIXLGGFAE-GXDHUFHOSA-N
MW254.33 g/mol
LogP2.01
Rot. Bonds6

About ethyl 4-[(2E)-2-(cyclohexylmethylidene)hydrazinyl]-4-oxobutanoate

ethyl 4-[(2E)-2-(cyclohexylmethylidene)hydrazinyl]-4-oxobutanoate (PubChem CID 134857208) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 4-[(2E)-2-(cyclohexylmethylidene)hydrazinyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(2E)-2-(cyclohexylmethylidene)hydrazinyl]-4-oxobutanoate
PubChem CID134857208
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nameethyl 4-[(2E)-2-(cyclohexylmethylidene)hydrazinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N/N=C/C1CCCCC1
InChIInChI=1S/C13H22N2O3/c1-2-18-13(17)9-8-12(16)15-14-10-11-6-4-3-5-7-11/h10-11H,2-9H2,1H3,(H,15,16)/b14-10+
InChIKeySTJHLQIXLGGFAE-GXDHUFHOSA-N
XLogP2.01
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[(2E)-2-(cyclohexylmethylidene)hydrazinyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(2E)-2-(cyclohexylmethylidene)hydrazinyl]-4-oxobutanoate (CID 134857208) is ethyl 4-[(2E)-2-(cyclohexylmethylidene)hydrazinyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(2E)-2-(cyclohexylmethylidene)hydrazinyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(2E)-2-(cyclohexylmethylidene)hydrazinyl]-4-oxobutanoate is CCOC(=O)CCC(=O)N/N=C/C1CCCCC1.
What is the InChIKey of ethyl 4-[(2E)-2-(cyclohexylmethylidene)hydrazinyl]-4-oxobutanoate?
The InChIKey is STJHLQIXLGGFAE-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-2-18-13(17)9-8-12(16)15-14-10-11-6-4-3-5-7-11/h10-11H,2-9H2,1H3,(H,15,16)/b14-10+.
What are the key properties of ethyl 4-[(2E)-2-(cyclohexylmethylidene)hydrazinyl]-4-oxobutanoate?
ethyl 4-[(2E)-2-(cyclohexylmethylidene)hydrazinyl]-4-oxobutanoate has a molecular weight of 254.33 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2E)-2-(cyclohexylmethylidene)hydrazinyl]-4-oxobutanoate is sourced from PubChem (CID 134857208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).