ethyl 2-amino-2-ethyloctanoate

C12H25NO2 — CID 42614433

IUPACethyl 2-amino-2-ethyloctanoate
SMILESCCCCCCC(N)(CC)C(=O)OCC
InChIInChI=1S/C12H25NO2/c1-4-7-8-9-10-12(13,5-2)11(14)15-6-3/h4-10,13H2,1-3H3
InChIKeyBWFGKSUCLYNHHE-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.63
Rot. Bonds8

About ethyl 2-amino-2-ethyloctanoate

ethyl 2-amino-2-ethyloctanoate (PubChem CID 42614433) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is ethyl 2-amino-2-ethyloctanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-ethyloctanoate
PubChem CID42614433
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Nameethyl 2-amino-2-ethyloctanoate
SMILESCCCCCCC(N)(CC)C(=O)OCC
InChIInChI=1S/C12H25NO2/c1-4-7-8-9-10-12(13,5-2)11(14)15-6-3/h4-10,13H2,1-3H3
InChIKeyBWFGKSUCLYNHHE-UHFFFAOYSA-N
XLogP2.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-ethyloctanoate?
The IUPAC name of ethyl 2-amino-2-ethyloctanoate (CID 42614433) is ethyl 2-amino-2-ethyloctanoate.
What is the SMILES notation for ethyl 2-amino-2-ethyloctanoate?
The canonical SMILES for ethyl 2-amino-2-ethyloctanoate is CCCCCCC(N)(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-amino-2-ethyloctanoate?
The InChIKey is BWFGKSUCLYNHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-4-7-8-9-10-12(13,5-2)11(14)15-6-3/h4-10,13H2,1-3H3.
What are the key properties of ethyl 2-amino-2-ethyloctanoate?
ethyl 2-amino-2-ethyloctanoate has a molecular weight of 215.34 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-ethyloctanoate is sourced from PubChem (CID 42614433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).