ethyl (2E)-5,5-dimethyl-4-oxo-2-(4-phenylbutanoylhydrazinylidene)hexanoate

C20H28N2O4 — CID 171983096

IUPACethyl (2E)-5,5-dimethyl-4-oxo-2-(4-phenylbutanoylhydrazinylidene)hexanoate
SMILESCCOC(=O)/C(CC(=O)C(C)(C)C)=N/NC(=O)CCCc1ccccc1
InChIInChI=1S/C20H28N2O4/c1-5-26-19(25)16(14-17(23)20(2,3)4)21-22-18(24)13-9-12-15-10-7-6-8-11-15/h6-8,10-11H,5,9,12-14H2,1-4H3,(H,22,24)/b21-16+
InChIKeyYYOUQMXOPSOOHK-LTGZKZEYSA-N
MW360.45 g/mol
LogP3.05
Rot. Bonds9

About ethyl (2E)-5,5-dimethyl-4-oxo-2-(4-phenylbutanoylhydrazinylidene)hexanoate

ethyl (2E)-5,5-dimethyl-4-oxo-2-(4-phenylbutanoylhydrazinylidene)hexanoate (PubChem CID 171983096) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is ethyl (2E)-5,5-dimethyl-4-oxo-2-(4-phenylbutanoylhydrazinylidene)hexanoate.

Molecular Properties

Compound Nameethyl (2E)-5,5-dimethyl-4-oxo-2-(4-phenylbutanoylhydrazinylidene)hexanoate
PubChem CID171983096
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nameethyl (2E)-5,5-dimethyl-4-oxo-2-(4-phenylbutanoylhydrazinylidene)hexanoate
SMILESCCOC(=O)/C(CC(=O)C(C)(C)C)=N/NC(=O)CCCc1ccccc1
InChIInChI=1S/C20H28N2O4/c1-5-26-19(25)16(14-17(23)20(2,3)4)21-22-18(24)13-9-12-15-10-7-6-8-11-15/h6-8,10-11H,5,9,12-14H2,1-4H3,(H,22,24)/b21-16+
InChIKeyYYOUQMXOPSOOHK-LTGZKZEYSA-N
XLogP3.05
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2,2-dimethyl-7-phenylheptan-3-one
CID 13371233
3-ethoxycarbonyl-5-phenylpent-2-enoic acid
CID 54034231
diethyl (2E)-2-(3-phenylpropylidene)butanedioate
CID 11011721
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-4-phenylbutanamide
CID 171979033
ethyl (2E)-3-phenyl-2-(phenylhydrazinylidene)propanoate
CID 11616153
(6-phenylhexan-3-ylideneamino)urea
CID 2750652
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-phenylbutanamide
CID 61120224
N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]-3-phenylpropanamide
CID 126125541
ethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate
CID 15439084
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5,5-dimethyl-4-oxo-2-(4-phenylbutanoylhydrazinylidene)hexanoate?
The IUPAC name of ethyl (2E)-5,5-dimethyl-4-oxo-2-(4-phenylbutanoylhydrazinylidene)hexanoate (CID 171983096) is ethyl (2E)-5,5-dimethyl-4-oxo-2-(4-phenylbutanoylhydrazinylidene)hexanoate.
What is the SMILES notation for ethyl (2E)-5,5-dimethyl-4-oxo-2-(4-phenylbutanoylhydrazinylidene)hexanoate?
The canonical SMILES for ethyl (2E)-5,5-dimethyl-4-oxo-2-(4-phenylbutanoylhydrazinylidene)hexanoate is CCOC(=O)/C(CC(=O)C(C)(C)C)=N/NC(=O)CCCc1ccccc1.
What is the InChIKey of ethyl (2E)-5,5-dimethyl-4-oxo-2-(4-phenylbutanoylhydrazinylidene)hexanoate?
The InChIKey is YYOUQMXOPSOOHK-LTGZKZEYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-5-26-19(25)16(14-17(23)20(2,3)4)21-22-18(24)13-9-12-15-10-7-6-8-11-15/h6-8,10-11H,5,9,12-14H2,1-4H3,(H,22,24)/b21-16+.
What are the key properties of ethyl (2E)-5,5-dimethyl-4-oxo-2-(4-phenylbutanoylhydrazinylidene)hexanoate?
ethyl (2E)-5,5-dimethyl-4-oxo-2-(4-phenylbutanoylhydrazinylidene)hexanoate has a molecular weight of 360.45 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-5,5-dimethyl-4-oxo-2-(4-phenylbutanoylhydrazinylidene)hexanoate is sourced from PubChem (CID 171983096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).