ethyl 3-hexyliminobutanoate

C12H23NO2 — CID 19796802

IUPACethyl 3-hexyliminobutanoate
SMILESCCCCCC/N=C(\C)CC(=O)OCC
InChIInChI=1S/C12H23NO2/c1-4-6-7-8-9-13-11(3)10-12(14)15-5-2/h4-10H2,1-3H3/b13-11+
InChIKeyMLABFYTZSDFMGV-ACCUITESSA-N
MW213.32 g/mol
LogP2.98
Rot. Bonds8

About ethyl 3-hexyliminobutanoate

ethyl 3-hexyliminobutanoate (PubChem CID 19796802) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is ethyl 3-hexyliminobutanoate.

Molecular Properties

Compound Nameethyl 3-hexyliminobutanoate
PubChem CID19796802
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nameethyl 3-hexyliminobutanoate
SMILESCCCCCC/N=C(\C)CC(=O)OCC
InChIInChI=1S/C12H23NO2/c1-4-6-7-8-9-13-11(3)10-12(14)15-5-2/h4-10H2,1-3H3/b13-11+
InChIKeyMLABFYTZSDFMGV-ACCUITESSA-N
XLogP2.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hexyliminobutanoate?
The IUPAC name of ethyl 3-hexyliminobutanoate (CID 19796802) is ethyl 3-hexyliminobutanoate.
What is the SMILES notation for ethyl 3-hexyliminobutanoate?
The canonical SMILES for ethyl 3-hexyliminobutanoate is CCCCCC/N=C(\C)CC(=O)OCC.
What is the InChIKey of ethyl 3-hexyliminobutanoate?
The InChIKey is MLABFYTZSDFMGV-ACCUITESSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-6-7-8-9-13-11(3)10-12(14)15-5-2/h4-10H2,1-3H3/b13-11+.
What are the key properties of ethyl 3-hexyliminobutanoate?
ethyl 3-hexyliminobutanoate has a molecular weight of 213.32 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hexyliminobutanoate is sourced from PubChem (CID 19796802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).