ethyl N-ethoxycarbonyl-4-methylpentanimidate

C11H21NO3 — CID 54173158

IUPACethyl N-ethoxycarbonyl-4-methylpentanimidate
SMILESCCOC(=O)N=C(CCC(C)C)OCC
InChIInChI=1S/C11H21NO3/c1-5-14-10(8-7-9(3)4)12-11(13)15-6-2/h9H,5-8H2,1-4H3
InChIKeyOWKZMVKCRZYMOW-UHFFFAOYSA-N
MW215.29 g/mol
LogP3.01
Rot. Bonds5

About ethyl N-ethoxycarbonyl-4-methylpentanimidate

ethyl N-ethoxycarbonyl-4-methylpentanimidate (PubChem CID 54173158) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is ethyl N-ethoxycarbonyl-4-methylpentanimidate.

Molecular Properties

Compound Nameethyl N-ethoxycarbonyl-4-methylpentanimidate
PubChem CID54173158
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Nameethyl N-ethoxycarbonyl-4-methylpentanimidate
SMILESCCOC(=O)N=C(CCC(C)C)OCC
InChIInChI=1S/C11H21NO3/c1-5-14-10(8-7-9(3)4)12-11(13)15-6-2/h9H,5-8H2,1-4H3
InChIKeyOWKZMVKCRZYMOW-UHFFFAOYSA-N
XLogP3.01
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-ethoxycarbonyl-4-methylpentanimidate?
The IUPAC name of ethyl N-ethoxycarbonyl-4-methylpentanimidate (CID 54173158) is ethyl N-ethoxycarbonyl-4-methylpentanimidate.
What is the SMILES notation for ethyl N-ethoxycarbonyl-4-methylpentanimidate?
The canonical SMILES for ethyl N-ethoxycarbonyl-4-methylpentanimidate is CCOC(=O)N=C(CCC(C)C)OCC.
What is the InChIKey of ethyl N-ethoxycarbonyl-4-methylpentanimidate?
The InChIKey is OWKZMVKCRZYMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-5-14-10(8-7-9(3)4)12-11(13)15-6-2/h9H,5-8H2,1-4H3.
What are the key properties of ethyl N-ethoxycarbonyl-4-methylpentanimidate?
ethyl N-ethoxycarbonyl-4-methylpentanimidate has a molecular weight of 215.29 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-ethoxycarbonyl-4-methylpentanimidate is sourced from PubChem (CID 54173158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).