ethyl 2-tert-butyliminocyclohex-3-ene-1-carboxylate

C13H21NO2 — CID 12578995

IUPACethyl 2-tert-butyliminocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC=C/C1=N\C(C)(C)C
InChIInChI=1S/C13H21NO2/c1-5-16-12(15)10-8-6-7-9-11(10)14-13(2,3)4/h7,9-10H,5-6,8H2,1-4H3/b14-11+
InChIKeyMKBPWYXAYVDOAG-SDNWHVSQSA-N
MW223.32 g/mol
LogP2.76
Rot. Bonds2

About ethyl 2-tert-butyliminocyclohex-3-ene-1-carboxylate

ethyl 2-tert-butyliminocyclohex-3-ene-1-carboxylate (PubChem CID 12578995) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl 2-tert-butyliminocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-tert-butyliminocyclohex-3-ene-1-carboxylate
PubChem CID12578995
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl 2-tert-butyliminocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC=C/C1=N\C(C)(C)C
InChIInChI=1S/C13H21NO2/c1-5-16-12(15)10-8-6-7-9-11(10)14-13(2,3)4/h7,9-10H,5-6,8H2,1-4H3/b14-11+
InChIKeyMKBPWYXAYVDOAG-SDNWHVSQSA-N
XLogP2.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-tert-butyliminocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 2-tert-butyliminocyclohex-3-ene-1-carboxylate (CID 12578995) is ethyl 2-tert-butyliminocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-tert-butyliminocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 2-tert-butyliminocyclohex-3-ene-1-carboxylate is CCOC(=O)C1CCC=C/C1=N\C(C)(C)C.
What is the InChIKey of ethyl 2-tert-butyliminocyclohex-3-ene-1-carboxylate?
The InChIKey is MKBPWYXAYVDOAG-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-16-12(15)10-8-6-7-9-11(10)14-13(2,3)4/h7,9-10H,5-6,8H2,1-4H3/b14-11+.
What are the key properties of ethyl 2-tert-butyliminocyclohex-3-ene-1-carboxylate?
ethyl 2-tert-butyliminocyclohex-3-ene-1-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyliminocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 12578995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).