ethyl 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]cyclohexyl]iminobutanoate

C18H30N2O4 — CID 123662896

IUPACethyl 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]cyclohexyl]iminobutanoate
SMILESCCOC(=O)C/C(C)=N/C1CCCCC1/N=C(\C)CC(=O)OCC
InChIInChI=1S/C18H30N2O4/c1-5-23-17(21)11-13(3)19-15-9-7-8-10-16(15)20-14(4)12-18(22)24-6-2/h15-16H,5-12H2,1-4H3/b19-13+,20-14+
InChIKeyOCHDKKFSMAMXQN-IWGRKNQJSA-N
MW338.45 g/mol
LogP3.13
Rot. Bonds8

About ethyl 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]cyclohexyl]iminobutanoate

ethyl 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]cyclohexyl]iminobutanoate (PubChem CID 123662896) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is ethyl 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]cyclohexyl]iminobutanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]cyclohexyl]iminobutanoate
PubChem CID123662896
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Nameethyl 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]cyclohexyl]iminobutanoate
SMILESCCOC(=O)C/C(C)=N/C1CCCCC1/N=C(\C)CC(=O)OCC
InChIInChI=1S/C18H30N2O4/c1-5-23-17(21)11-13(3)19-15-9-7-8-10-16(15)20-14(4)12-18(22)24-6-2/h15-16H,5-12H2,1-4H3/b19-13+,20-14+
InChIKeyOCHDKKFSMAMXQN-IWGRKNQJSA-N
XLogP3.13
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]cyclohexyl]iminobutanoate?
The IUPAC name of ethyl 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]cyclohexyl]iminobutanoate (CID 123662896) is ethyl 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]cyclohexyl]iminobutanoate.
What is the SMILES notation for ethyl 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]cyclohexyl]iminobutanoate?
The canonical SMILES for ethyl 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]cyclohexyl]iminobutanoate is CCOC(=O)C/C(C)=N/C1CCCCC1/N=C(\C)CC(=O)OCC.
What is the InChIKey of ethyl 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]cyclohexyl]iminobutanoate?
The InChIKey is OCHDKKFSMAMXQN-IWGRKNQJSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-5-23-17(21)11-13(3)19-15-9-7-8-10-16(15)20-14(4)12-18(22)24-6-2/h15-16H,5-12H2,1-4H3/b19-13+,20-14+.
What are the key properties of ethyl 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]cyclohexyl]iminobutanoate?
ethyl 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]cyclohexyl]iminobutanoate has a molecular weight of 338.45 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]cyclohexyl]iminobutanoate is sourced from PubChem (CID 123662896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).