ethyl (3Z)-3-[(Z)-(1,3-diethoxy-3-oxopropylidene)hydrazinylidene]-3-ethoxypropanoate

C14H24N2O6 — CID 134121617

IUPACethyl (3Z)-3-[(Z)-(1,3-diethoxy-3-oxopropylidene)hydrazinylidene]-3-ethoxypropanoate
SMILESCCOC(=O)C/C(=N/N=C(/CC(=O)OCC)OCC)OCC
InChIInChI=1S/C14H24N2O6/c1-5-19-11(9-13(17)21-7-3)15-16-12(20-6-2)10-14(18)22-8-4/h5-10H2,1-4H3/b15-11-,16-12-
InChIKeyPULNHPJYEVMRFW-NFLUSIDLSA-N
MW316.35 g/mol
LogP1.68
Rot. Bonds9

About ethyl (3Z)-3-[(Z)-(1,3-diethoxy-3-oxopropylidene)hydrazinylidene]-3-ethoxypropanoate

ethyl (3Z)-3-[(Z)-(1,3-diethoxy-3-oxopropylidene)hydrazinylidene]-3-ethoxypropanoate (PubChem CID 134121617) has the molecular formula C14H24N2O6 and a molecular weight of 316.35 g/mol. Its IUPAC name is ethyl (3Z)-3-[(Z)-(1,3-diethoxy-3-oxopropylidene)hydrazinylidene]-3-ethoxypropanoate.

Molecular Properties

Compound Nameethyl (3Z)-3-[(Z)-(1,3-diethoxy-3-oxopropylidene)hydrazinylidene]-3-ethoxypropanoate
PubChem CID134121617
Molecular FormulaC14H24N2O6
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Nameethyl (3Z)-3-[(Z)-(1,3-diethoxy-3-oxopropylidene)hydrazinylidene]-3-ethoxypropanoate
SMILESCCOC(=O)C/C(=N/N=C(/CC(=O)OCC)OCC)OCC
InChIInChI=1S/C14H24N2O6/c1-5-19-11(9-13(17)21-7-3)15-16-12(20-6-2)10-14(18)22-8-4/h5-10H2,1-4H3/b15-11-,16-12-
InChIKeyPULNHPJYEVMRFW-NFLUSIDLSA-N
XLogP1.68
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (3Z)-3-ethoxy-3-ethoxycarbonyliminopropanoate
CID 134921581
(3-Ethoxy-3-oxopropyl) 2-diazopropanoate
CID 176430462
Ethyl 3-imino-3-propoxypropanoate
CID 53782253
Butyl 3-butoxy-3-iminopropanoate
CID 54152428
Ethyl 3-ethoxy-3-methoxycarbonyliminopropanoate
CID 54419225
[1-Ethoxy-3-(2-ethoxyethoxy)-3-oxopropylidene]azanium
CID 59000261
2-Ethoxyethyl 3-ethoxy-3-iminopropanoate
CID 59000262
Methyl 3-{[(1-ethoxyethylidene)amino]oxy}propanoate
CID 71331645
methyl 3-[(Z)-1-ethoxyethylideneamino]oxypropanoate
CID 87260120
Ethyl 3-ethoxy-3-hydrazinylidenepropanoate
CID 89990986
Propyl 3-ethoxy-3-iminopropanoate
CID 138612668
3-O-(1-diazoethyl) 1-O-ethyl propanedioate
CID 140296762

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-[(Z)-(1,3-diethoxy-3-oxopropylidene)hydrazinylidene]-3-ethoxypropanoate?
The IUPAC name of ethyl (3Z)-3-[(Z)-(1,3-diethoxy-3-oxopropylidene)hydrazinylidene]-3-ethoxypropanoate (CID 134121617) is ethyl (3Z)-3-[(Z)-(1,3-diethoxy-3-oxopropylidene)hydrazinylidene]-3-ethoxypropanoate.
What is the SMILES notation for ethyl (3Z)-3-[(Z)-(1,3-diethoxy-3-oxopropylidene)hydrazinylidene]-3-ethoxypropanoate?
The canonical SMILES for ethyl (3Z)-3-[(Z)-(1,3-diethoxy-3-oxopropylidene)hydrazinylidene]-3-ethoxypropanoate is CCOC(=O)C/C(=N/N=C(/CC(=O)OCC)OCC)OCC.
What is the InChIKey of ethyl (3Z)-3-[(Z)-(1,3-diethoxy-3-oxopropylidene)hydrazinylidene]-3-ethoxypropanoate?
The InChIKey is PULNHPJYEVMRFW-NFLUSIDLSA-N. The full InChI is InChI=1S/C14H24N2O6/c1-5-19-11(9-13(17)21-7-3)15-16-12(20-6-2)10-14(18)22-8-4/h5-10H2,1-4H3/b15-11-,16-12-.
What are the key properties of ethyl (3Z)-3-[(Z)-(1,3-diethoxy-3-oxopropylidene)hydrazinylidene]-3-ethoxypropanoate?
ethyl (3Z)-3-[(Z)-(1,3-diethoxy-3-oxopropylidene)hydrazinylidene]-3-ethoxypropanoate has a molecular weight of 316.35 g/mol, XLogP of 1.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-[(Z)-(1,3-diethoxy-3-oxopropylidene)hydrazinylidene]-3-ethoxypropanoate is sourced from PubChem (CID 134121617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).