ethyl 2-methanimidoyl-4-methylpentanoate

C9H17NO2 — CID 123709233

IUPACethyl 2-methanimidoyl-4-methylpentanoate
SMILES[H]/N=C/C(CC(C)C)C(=O)OCC
InChIInChI=1S/C9H17NO2/c1-4-12-9(11)8(6-10)5-7(2)3/h6-8,10H,4-5H2,1-3H3/b10-6+
InChIKeyOKLIIYVJJFTNIG-UXBLZVDNSA-N
MW171.24 g/mol
LogP1.86
Rot. Bonds5

About ethyl 2-methanimidoyl-4-methylpentanoate

ethyl 2-methanimidoyl-4-methylpentanoate (PubChem CID 123709233) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl 2-methanimidoyl-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-methanimidoyl-4-methylpentanoate
PubChem CID123709233
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl 2-methanimidoyl-4-methylpentanoate
SMILES[H]/N=C/C(CC(C)C)C(=O)OCC
InChIInChI=1S/C9H17NO2/c1-4-12-9(11)8(6-10)5-7(2)3/h6-8,10H,4-5H2,1-3H3/b10-6+
InChIKeyOKLIIYVJJFTNIG-UXBLZVDNSA-N
XLogP1.86
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
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-methanimidoyl-4-methylpentanoate?
The IUPAC name of ethyl 2-methanimidoyl-4-methylpentanoate (CID 123709233) is ethyl 2-methanimidoyl-4-methylpentanoate.
What is the SMILES notation for ethyl 2-methanimidoyl-4-methylpentanoate?
The canonical SMILES for ethyl 2-methanimidoyl-4-methylpentanoate is [H]/N=C/C(CC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-methanimidoyl-4-methylpentanoate?
The InChIKey is OKLIIYVJJFTNIG-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-12-9(11)8(6-10)5-7(2)3/h6-8,10H,4-5H2,1-3H3/b10-6+.
What are the key properties of ethyl 2-methanimidoyl-4-methylpentanoate?
ethyl 2-methanimidoyl-4-methylpentanoate has a molecular weight of 171.24 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methanimidoyl-4-methylpentanoate is sourced from PubChem (CID 123709233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).