octyl 2-oxo-2-(propylamino)acetate

C13H25NO3 — CID 6420425

IUPACoctyl 2-oxo-2-(propylamino)acetate
SMILESCCCCCCCCOC(=O)C(=O)NCCC
InChIInChI=1S/C13H25NO3/c1-3-5-6-7-8-9-11-17-13(16)12(15)14-10-4-2/h3-11H2,1-2H3,(H,14,15)
InChIKeyAOATXTXQEQURKN-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.42
Rot. Bonds9

About octyl 2-oxo-2-(propylamino)acetate

octyl 2-oxo-2-(propylamino)acetate (PubChem CID 6420425) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is octyl 2-oxo-2-(propylamino)acetate.

Molecular Properties

Compound Nameoctyl 2-oxo-2-(propylamino)acetate
PubChem CID6420425
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameoctyl 2-oxo-2-(propylamino)acetate
SMILESCCCCCCCCOC(=O)C(=O)NCCC
InChIInChI=1S/C13H25NO3/c1-3-5-6-7-8-9-11-17-13(16)12(15)14-10-4-2/h3-11H2,1-2H3,(H,14,15)
InChIKeyAOATXTXQEQURKN-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl 2-oxo-2-(propylamino)acetate?
The IUPAC name of octyl 2-oxo-2-(propylamino)acetate (CID 6420425) is octyl 2-oxo-2-(propylamino)acetate.
What is the SMILES notation for octyl 2-oxo-2-(propylamino)acetate?
The canonical SMILES for octyl 2-oxo-2-(propylamino)acetate is CCCCCCCCOC(=O)C(=O)NCCC.
What is the InChIKey of octyl 2-oxo-2-(propylamino)acetate?
The InChIKey is AOATXTXQEQURKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-5-6-7-8-9-11-17-13(16)12(15)14-10-4-2/h3-11H2,1-2H3,(H,14,15).
What are the key properties of octyl 2-oxo-2-(propylamino)acetate?
octyl 2-oxo-2-(propylamino)acetate has a molecular weight of 243.35 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-oxo-2-(propylamino)acetate is sourced from PubChem (CID 6420425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).