ethyl 2-(2-ethylhexylamino)-2-oxoacetate

C12H23NO3 — CID 2914761

IUPACethyl 2-(2-ethylhexylamino)-2-oxoacetate
SMILESCCCCC(CC)CNC(=O)C(=O)OCC
InChIInChI=1S/C12H23NO3/c1-4-7-8-10(5-2)9-13-11(14)12(15)16-6-3/h10H,4-9H2,1-3H3,(H,13,14)
InChIKeyQCRGNZSQCBNPKJ-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.88
Rot. Bonds7

About ethyl 2-(2-ethylhexylamino)-2-oxoacetate

ethyl 2-(2-ethylhexylamino)-2-oxoacetate (PubChem CID 2914761) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl 2-(2-ethylhexylamino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-ethylhexylamino)-2-oxoacetate
PubChem CID2914761
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl 2-(2-ethylhexylamino)-2-oxoacetate
SMILESCCCCC(CC)CNC(=O)C(=O)OCC
InChIInChI=1S/C12H23NO3/c1-4-7-8-10(5-2)9-13-11(14)12(15)16-6-3/h10H,4-9H2,1-3H3,(H,13,14)
InChIKeyQCRGNZSQCBNPKJ-UHFFFAOYSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethylhexylamino)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-ethylhexylamino)-2-oxoacetate (CID 2914761) is ethyl 2-(2-ethylhexylamino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-ethylhexylamino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-ethylhexylamino)-2-oxoacetate is CCCCC(CC)CNC(=O)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-ethylhexylamino)-2-oxoacetate?
The InChIKey is QCRGNZSQCBNPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-7-8-10(5-2)9-13-11(14)12(15)16-6-3/h10H,4-9H2,1-3H3,(H,13,14).
What are the key properties of ethyl 2-(2-ethylhexylamino)-2-oxoacetate?
ethyl 2-(2-ethylhexylamino)-2-oxoacetate has a molecular weight of 229.32 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethylhexylamino)-2-oxoacetate is sourced from PubChem (CID 2914761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).