diethyl 2-cyclohexyliminobutanedioate

C14H23NO4 — CID 54041169

IUPACdiethyl 2-cyclohexyliminobutanedioate
SMILESCCOC(=O)C/C(=N\C1CCCCC1)C(=O)OCC
InChIInChI=1S/C14H23NO4/c1-3-18-13(16)10-12(14(17)19-4-2)15-11-8-6-5-7-9-11/h11H,3-10H2,1-2H3/b15-12+
InChIKeyLMLKZIHYNXIGHQ-NTCAYCPXSA-N
MW269.34 g/mol
LogP2.28
Rot. Bonds6

About diethyl 2-cyclohexyliminobutanedioate

diethyl 2-cyclohexyliminobutanedioate (PubChem CID 54041169) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is diethyl 2-cyclohexyliminobutanedioate.

Molecular Properties

Compound Namediethyl 2-cyclohexyliminobutanedioate
PubChem CID54041169
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namediethyl 2-cyclohexyliminobutanedioate
SMILESCCOC(=O)C/C(=N\C1CCCCC1)C(=O)OCC
InChIInChI=1S/C14H23NO4/c1-3-18-13(16)10-12(14(17)19-4-2)15-11-8-6-5-7-9-11/h11H,3-10H2,1-2H3/b15-12+
InChIKeyLMLKZIHYNXIGHQ-NTCAYCPXSA-N
XLogP2.28
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]cyclohexyl]iminobutanoate
CID 123662896
Butyl 3-cyclohexyliminobutanoate
CID 19796781
Ethyl 3-cyclohexyliminobutanoate
CID 19796784
Methyl 3-cyclohexyliminobutanoate
CID 19796795
Pentyl 3-cyclohexyliminobutanoate
CID 19796796
Propyl 3-cyclohexyliminobutanoate
CID 19796797
Diethyl 2-ethyliminobutanedioate
CID 53931489
Methyl 2-(3-ethyl-6-oxo-2,3-dihydro-1,4-oxazin-5-yl)acetate
CID 54479975
4-Cyclohexyliminooxolan-2-one
CID 91338453
Carbon dioxide;propan-2-yl 2-cyclohexylimino-3-methylbutanoate
CID 158098456

Frequently Asked Questions

What is the IUPAC name of diethyl 2-cyclohexyliminobutanedioate?
The IUPAC name of diethyl 2-cyclohexyliminobutanedioate (CID 54041169) is diethyl 2-cyclohexyliminobutanedioate.
What is the SMILES notation for diethyl 2-cyclohexyliminobutanedioate?
The canonical SMILES for diethyl 2-cyclohexyliminobutanedioate is CCOC(=O)C/C(=N\C1CCCCC1)C(=O)OCC.
What is the InChIKey of diethyl 2-cyclohexyliminobutanedioate?
The InChIKey is LMLKZIHYNXIGHQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H23NO4/c1-3-18-13(16)10-12(14(17)19-4-2)15-11-8-6-5-7-9-11/h11H,3-10H2,1-2H3/b15-12+.
What are the key properties of diethyl 2-cyclohexyliminobutanedioate?
diethyl 2-cyclohexyliminobutanedioate has a molecular weight of 269.34 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-cyclohexyliminobutanedioate is sourced from PubChem (CID 54041169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).