ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]acetate

C21H34N2O2 — CID 91316179

IUPACethyl 2-cyano-2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]acetate
SMILESCCCCC(CC)C/N=C1/C=C(C(C#N)C(=O)OCC)CC(C)(C)C1
InChIInChI=1S/C21H34N2O2/c1-6-9-10-16(7-2)15-23-18-11-17(12-21(4,5)13-18)19(14-22)20(24)25-8-3/h11,16,19H,6-10,12-13,15H2,1-5H3/b23-18-
InChIKeyFRGKHFRZLPUICX-NKFKGCMQSA-N
MW346.52 g/mol
LogP5.09
Rot. Bonds9

About ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]acetate

ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]acetate (PubChem CID 91316179) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]acetate
PubChem CID91316179
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Nameethyl 2-cyano-2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]acetate
SMILESCCCCC(CC)C/N=C1/C=C(C(C#N)C(=O)OCC)CC(C)(C)C1
InChIInChI=1S/C21H34N2O2/c1-6-9-10-16(7-2)15-23-18-11-17(12-21(4,5)13-18)19(14-22)20(24)25-8-3/h11,16,19H,6-10,12-13,15H2,1-5H3/b23-18-
InChIKeyFRGKHFRZLPUICX-NKFKGCMQSA-N
XLogP5.09
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[3-(1-cyano-2-ethoxy-2-oxoethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylimino]cyclohexen-1-yl]acetate
CID 123606837
2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate
CID 58390591
2-ethylhexyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate
CID 25093733
ethyl 2-cyano-2-[3-[2-[[5-(2-ethoxy-1-isocyano-2-oxoethyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]amino]ethylamino]-5,5-dimethylcyclohexa-1,3-dien-1-yl]acetate
CID 91013064
ethyl 2-cyano-2-(4,6-dimethylpyrimidin-2-yl)acetate
CID 12915491
propyl 2-cyano-2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylimino]cyclohexen-1-yl]acetate
CID 123580230
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
ethyl 2-ethylhexyl carbonate
CID 54194012
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one
CID 116553874
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]acetate?
The IUPAC name of ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]acetate (CID 91316179) is ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]acetate is CCCCC(CC)C/N=C1/C=C(C(C#N)C(=O)OCC)CC(C)(C)C1.
What is the InChIKey of ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]acetate?
The InChIKey is FRGKHFRZLPUICX-NKFKGCMQSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-6-9-10-16(7-2)15-23-18-11-17(12-21(4,5)13-18)19(14-22)20(24)25-8-3/h11,16,19H,6-10,12-13,15H2,1-5H3/b23-18-.
What are the key properties of ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]acetate?
ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]acetate has a molecular weight of 346.52 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]acetate is sourced from PubChem (CID 91316179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).