ethyl 2-ethanimidoylhexanoate

C10H19NO2 — CID 54524706

IUPACethyl 2-ethanimidoylhexanoate
SMILES[H]/N=C(\C)C(CCCC)C(=O)OCC
InChIInChI=1S/C10H19NO2/c1-4-6-7-9(8(3)11)10(12)13-5-2/h9,11H,4-7H2,1-3H3/b11-8+
InChIKeyYSHZHJKRJCEQBV-DHZHZOJOSA-N
MW185.27 g/mol
LogP2.40
Rot. Bonds6

About ethyl 2-ethanimidoylhexanoate

ethyl 2-ethanimidoylhexanoate (PubChem CID 54524706) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is ethyl 2-ethanimidoylhexanoate.

Molecular Properties

Compound Nameethyl 2-ethanimidoylhexanoate
PubChem CID54524706
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Nameethyl 2-ethanimidoylhexanoate
SMILES[H]/N=C(\C)C(CCCC)C(=O)OCC
InChIInChI=1S/C10H19NO2/c1-4-6-7-9(8(3)11)10(12)13-5-2/h9,11H,4-7H2,1-3H3/b11-8+
InChIKeyYSHZHJKRJCEQBV-DHZHZOJOSA-N
XLogP2.40
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.40
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-ethanimidoylhexanoate?
The IUPAC name of ethyl 2-ethanimidoylhexanoate (CID 54524706) is ethyl 2-ethanimidoylhexanoate.
What is the SMILES notation for ethyl 2-ethanimidoylhexanoate?
The canonical SMILES for ethyl 2-ethanimidoylhexanoate is [H]/N=C(\C)C(CCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethanimidoylhexanoate?
The InChIKey is YSHZHJKRJCEQBV-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H19NO2/c1-4-6-7-9(8(3)11)10(12)13-5-2/h9,11H,4-7H2,1-3H3/b11-8+.
What are the key properties of ethyl 2-ethanimidoylhexanoate?
ethyl 2-ethanimidoylhexanoate has a molecular weight of 185.27 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethanimidoylhexanoate is sourced from PubChem (CID 54524706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).