ethyl 2-cyano-4,4-diethyl-3-imino-5-methylhexanoate

C14H24N2O2 — CID 91147000

IUPACethyl 2-cyano-4,4-diethyl-3-imino-5-methylhexanoate
SMILES[H]/N=C(\C(C#N)C(=O)OCC)C(CC)(CC)C(C)C
InChIInChI=1S/C14H24N2O2/c1-6-14(7-2,10(4)5)12(16)11(9-15)13(17)18-8-3/h10-11,16H,6-8H2,1-5H3/b16-12+
InChIKeyNKOJUUBZOZIBAY-FOWTUZBSSA-N
MW252.36 g/mol
LogP3.17
Rot. Bonds7

About ethyl 2-cyano-4,4-diethyl-3-imino-5-methylhexanoate

ethyl 2-cyano-4,4-diethyl-3-imino-5-methylhexanoate (PubChem CID 91147000) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is ethyl 2-cyano-4,4-diethyl-3-imino-5-methylhexanoate.

Molecular Properties

Compound Nameethyl 2-cyano-4,4-diethyl-3-imino-5-methylhexanoate
PubChem CID91147000
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nameethyl 2-cyano-4,4-diethyl-3-imino-5-methylhexanoate
SMILES[H]/N=C(\C(C#N)C(=O)OCC)C(CC)(CC)C(C)C
InChIInChI=1S/C14H24N2O2/c1-6-14(7-2,10(4)5)12(16)11(9-15)13(17)18-8-3/h10-11,16H,6-8H2,1-5H3/b16-12+
InChIKeyNKOJUUBZOZIBAY-FOWTUZBSSA-N
XLogP3.17
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4,4-diethyl-3-imino-5-methylhexanoate?
The IUPAC name of ethyl 2-cyano-4,4-diethyl-3-imino-5-methylhexanoate (CID 91147000) is ethyl 2-cyano-4,4-diethyl-3-imino-5-methylhexanoate.
What is the SMILES notation for ethyl 2-cyano-4,4-diethyl-3-imino-5-methylhexanoate?
The canonical SMILES for ethyl 2-cyano-4,4-diethyl-3-imino-5-methylhexanoate is [H]/N=C(\C(C#N)C(=O)OCC)C(CC)(CC)C(C)C.
What is the InChIKey of ethyl 2-cyano-4,4-diethyl-3-imino-5-methylhexanoate?
The InChIKey is NKOJUUBZOZIBAY-FOWTUZBSSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-6-14(7-2,10(4)5)12(16)11(9-15)13(17)18-8-3/h10-11,16H,6-8H2,1-5H3/b16-12+.
What are the key properties of ethyl 2-cyano-4,4-diethyl-3-imino-5-methylhexanoate?
ethyl 2-cyano-4,4-diethyl-3-imino-5-methylhexanoate has a molecular weight of 252.36 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4,4-diethyl-3-imino-5-methylhexanoate is sourced from PubChem (CID 91147000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).