ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5-methylcyclohexyl]acetate

C20H34N2O2 — CID 123351533

IUPACethyl 2-cyano-2-[3-(2-ethylhexylimino)-5-methylcyclohexyl]acetate
SMILESCCCCC(CC)C/N=C1\CC(C)CC(C(C#N)C(=O)OCC)C1
InChIInChI=1S/C20H34N2O2/c1-5-8-9-16(6-2)14-22-18-11-15(4)10-17(12-18)19(13-21)20(23)24-7-3/h15-17,19H,5-12,14H2,1-4H3/b22-18+
InChIKeyBOKKABJMGJUDEA-RELWKKBWSA-N
MW334.50 g/mol
LogP4.78
Rot. Bonds9

About ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5-methylcyclohexyl]acetate

ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5-methylcyclohexyl]acetate (PubChem CID 123351533) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5-methylcyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[3-(2-ethylhexylimino)-5-methylcyclohexyl]acetate
PubChem CID123351533
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Nameethyl 2-cyano-2-[3-(2-ethylhexylimino)-5-methylcyclohexyl]acetate
SMILESCCCCC(CC)C/N=C1\CC(C)CC(C(C#N)C(=O)OCC)C1
InChIInChI=1S/C20H34N2O2/c1-5-8-9-16(6-2)14-22-18-11-15(4)10-17(12-18)19(13-21)20(23)24-7-3/h15-17,19H,5-12,14H2,1-4H3/b22-18+
InChIKeyBOKKABJMGJUDEA-RELWKKBWSA-N
XLogP4.78
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate
CID 123445569
Butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexyl]acetate
CID 123821693
ethyl (2R)-2-cyano-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetate
CID 6942272

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5-methylcyclohexyl]acetate?
The IUPAC name of ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5-methylcyclohexyl]acetate (CID 123351533) is ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5-methylcyclohexyl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5-methylcyclohexyl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5-methylcyclohexyl]acetate is CCCCC(CC)C/N=C1\CC(C)CC(C(C#N)C(=O)OCC)C1.
What is the InChIKey of ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5-methylcyclohexyl]acetate?
The InChIKey is BOKKABJMGJUDEA-RELWKKBWSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-5-8-9-16(6-2)14-22-18-11-15(4)10-17(12-18)19(13-21)20(23)24-7-3/h15-17,19H,5-12,14H2,1-4H3/b22-18+.
What are the key properties of ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5-methylcyclohexyl]acetate?
ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5-methylcyclohexyl]acetate has a molecular weight of 334.50 g/mol, XLogP of 4.78, 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-methylcyclohexyl]acetate is sourced from PubChem (CID 123351533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).