ethyl 2-methanimidoyl-3-methylbutanoate

C8H15NO2 — CID 54079362

IUPACethyl 2-methanimidoyl-3-methylbutanoate
SMILES[H]/N=C/C(C(=O)OCC)C(C)C
InChIInChI=1S/C8H15NO2/c1-4-11-8(10)7(5-9)6(2)3/h5-7,9H,4H2,1-3H3/b9-5+
InChIKeyMLZFXEUQSBHSPW-WEVVVXLNSA-N
MW157.21 g/mol
LogP1.47
Rot. Bonds4

About ethyl 2-methanimidoyl-3-methylbutanoate

ethyl 2-methanimidoyl-3-methylbutanoate (PubChem CID 54079362) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is ethyl 2-methanimidoyl-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-methanimidoyl-3-methylbutanoate
PubChem CID54079362
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameethyl 2-methanimidoyl-3-methylbutanoate
SMILES[H]/N=C/C(C(=O)OCC)C(C)C
InChIInChI=1S/C8H15NO2/c1-4-11-8(10)7(5-9)6(2)3/h5-7,9H,4H2,1-3H3/b9-5+
InChIKeyMLZFXEUQSBHSPW-WEVVVXLNSA-N
XLogP1.47
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.47
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-3-methylbutanoate?
The IUPAC name of ethyl 2-methanimidoyl-3-methylbutanoate (CID 54079362) is ethyl 2-methanimidoyl-3-methylbutanoate.
What is the SMILES notation for ethyl 2-methanimidoyl-3-methylbutanoate?
The canonical SMILES for ethyl 2-methanimidoyl-3-methylbutanoate is [H]/N=C/C(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 2-methanimidoyl-3-methylbutanoate?
The InChIKey is MLZFXEUQSBHSPW-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-11-8(10)7(5-9)6(2)3/h5-7,9H,4H2,1-3H3/b9-5+.
What are the key properties of ethyl 2-methanimidoyl-3-methylbutanoate?
ethyl 2-methanimidoyl-3-methylbutanoate has a molecular weight of 157.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methanimidoyl-3-methylbutanoate is sourced from PubChem (CID 54079362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).