2,6-diacetamidohexanoate

C10H17N2O4- — CID 78438708

IUPAC2,6-diacetamidohexanoate
SMILESCC(=O)NCCCCC(NC(C)=O)C(=O)[O-]
InChIInChI=1S/C10H18N2O4/c1-7(13)11-6-4-3-5-9(10(15)16)12-8(2)14/h9H,3-6H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/p-1
InChIKeyZHZUEHHBTYJTKY-UHFFFAOYSA-M
MW229.26 g/mol
LogP-1.45
Rot. Bonds7

About 2,6-diacetamidohexanoate

2,6-diacetamidohexanoate (PubChem CID 78438708) has the molecular formula C10H17N2O4- and a molecular weight of 229.26 g/mol. Its IUPAC name is 2,6-diacetamidohexanoate.

Molecular Properties

Compound Name2,6-diacetamidohexanoate
PubChem CID78438708
Molecular FormulaC10H17N2O4-
Molecular Weight229.26 g/mol
Exact Mass229.12
IUPAC Name2,6-diacetamidohexanoate
SMILESCC(=O)NCCCCC(NC(C)=O)C(=O)[O-]
InChIInChI=1S/C10H18N2O4/c1-7(13)11-6-4-3-5-9(10(15)16)12-8(2)14/h9H,3-6H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/p-1
InChIKeyZHZUEHHBTYJTKY-UHFFFAOYSA-M
XLogP-1.45
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,6-diacetamidohexanoate?
The IUPAC name of 2,6-diacetamidohexanoate (CID 78438708) is 2,6-diacetamidohexanoate.
What is the SMILES notation for 2,6-diacetamidohexanoate?
The canonical SMILES for 2,6-diacetamidohexanoate is CC(=O)NCCCCC(NC(C)=O)C(=O)[O-].
What is the InChIKey of 2,6-diacetamidohexanoate?
The InChIKey is ZHZUEHHBTYJTKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18N2O4/c1-7(13)11-6-4-3-5-9(10(15)16)12-8(2)14/h9H,3-6H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/p-1.
What are the key properties of 2,6-diacetamidohexanoate?
2,6-diacetamidohexanoate has a molecular weight of 229.26 g/mol, XLogP of -1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diacetamidohexanoate is sourced from PubChem (CID 78438708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).