3-aminooctane-2,6-dione

C8H15NO2 — CID 59693572

IUPAC3-aminooctane-2,6-dione
SMILESCCC(=O)CCC(N)C(C)=O
InChIInChI=1S/C8H15NO2/c1-3-7(11)4-5-8(9)6(2)10/h8H,3-5,9H2,1-2H3
InChIKeyAIDNGJBJPWRJGA-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.66
Rot. Bonds5

About 3-aminooctane-2,6-dione

3-aminooctane-2,6-dione (PubChem CID 59693572) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 3-aminooctane-2,6-dione.

Molecular Properties

Compound Name3-aminooctane-2,6-dione
PubChem CID59693572
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name3-aminooctane-2,6-dione
SMILESCCC(=O)CCC(N)C(C)=O
InChIInChI=1S/C8H15NO2/c1-3-7(11)4-5-8(9)6(2)10/h8H,3-5,9H2,1-2H3
InChIKeyAIDNGJBJPWRJGA-UHFFFAOYSA-N
XLogP0.66
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-aminooctane-2,6-dione?
The IUPAC name of 3-aminooctane-2,6-dione (CID 59693572) is 3-aminooctane-2,6-dione.
What is the SMILES notation for 3-aminooctane-2,6-dione?
The canonical SMILES for 3-aminooctane-2,6-dione is CCC(=O)CCC(N)C(C)=O.
What is the InChIKey of 3-aminooctane-2,6-dione?
The InChIKey is AIDNGJBJPWRJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-7(11)4-5-8(9)6(2)10/h8H,3-5,9H2,1-2H3.
What are the key properties of 3-aminooctane-2,6-dione?
3-aminooctane-2,6-dione has a molecular weight of 157.21 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminooctane-2,6-dione is sourced from PubChem (CID 59693572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).