ethyl (2E)-2-(4-tert-butylcyclohexyl)oxyiminobutanoate

C16H29NO3 — CID 143372888

IUPACethyl (2E)-2-(4-tert-butylcyclohexyl)oxyiminobutanoate
SMILESCCOC(=O)/C(CC)=N/OC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H29NO3/c1-6-14(15(18)19-7-2)17-20-13-10-8-12(9-11-13)16(3,4)5/h12-13H,6-11H2,1-5H3/b17-14+
InChIKeyXXMDIMQGCWSNKX-SAPNQHFASA-N
MW283.41 g/mol
LogP3.94
Rot. Bonds5

About ethyl (2E)-2-(4-tert-butylcyclohexyl)oxyiminobutanoate

ethyl (2E)-2-(4-tert-butylcyclohexyl)oxyiminobutanoate (PubChem CID 143372888) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is ethyl (2E)-2-(4-tert-butylcyclohexyl)oxyiminobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(4-tert-butylcyclohexyl)oxyiminobutanoate
PubChem CID143372888
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nameethyl (2E)-2-(4-tert-butylcyclohexyl)oxyiminobutanoate
SMILESCCOC(=O)/C(CC)=N/OC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H29NO3/c1-6-14(15(18)19-7-2)17-20-13-10-8-12(9-11-13)16(3,4)5/h12-13H,6-11H2,1-5H3/b17-14+
InChIKeyXXMDIMQGCWSNKX-SAPNQHFASA-N
XLogP3.94
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(4-tert-butylcyclohexyl)oxyiminobutanoate?
The IUPAC name of ethyl (2E)-2-(4-tert-butylcyclohexyl)oxyiminobutanoate (CID 143372888) is ethyl (2E)-2-(4-tert-butylcyclohexyl)oxyiminobutanoate.
What is the SMILES notation for ethyl (2E)-2-(4-tert-butylcyclohexyl)oxyiminobutanoate?
The canonical SMILES for ethyl (2E)-2-(4-tert-butylcyclohexyl)oxyiminobutanoate is CCOC(=O)/C(CC)=N/OC1CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl (2E)-2-(4-tert-butylcyclohexyl)oxyiminobutanoate?
The InChIKey is XXMDIMQGCWSNKX-SAPNQHFASA-N. The full InChI is InChI=1S/C16H29NO3/c1-6-14(15(18)19-7-2)17-20-13-10-8-12(9-11-13)16(3,4)5/h12-13H,6-11H2,1-5H3/b17-14+.
What are the key properties of ethyl (2E)-2-(4-tert-butylcyclohexyl)oxyiminobutanoate?
ethyl (2E)-2-(4-tert-butylcyclohexyl)oxyiminobutanoate has a molecular weight of 283.41 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(4-tert-butylcyclohexyl)oxyiminobutanoate is sourced from PubChem (CID 143372888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).