2,7-dimethyl-4-(methylamino)octane-3,6-dione

C11H21NO2 — CID 20871724

IUPAC2,7-dimethyl-4-(methylamino)octane-3,6-dione
SMILESCNC(CC(=O)C(C)C)C(=O)C(C)C
InChIInChI=1S/C11H21NO2/c1-7(2)10(13)6-9(12-5)11(14)8(3)4/h7-9,12H,6H2,1-5H3
InChIKeyHUJGYGKHKPSXSN-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.41
Rot. Bonds6

About 2,7-dimethyl-4-(methylamino)octane-3,6-dione

2,7-dimethyl-4-(methylamino)octane-3,6-dione (PubChem CID 20871724) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 2,7-dimethyl-4-(methylamino)octane-3,6-dione.

Molecular Properties

Compound Name2,7-dimethyl-4-(methylamino)octane-3,6-dione
PubChem CID20871724
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name2,7-dimethyl-4-(methylamino)octane-3,6-dione
SMILESCNC(CC(=O)C(C)C)C(=O)C(C)C
InChIInChI=1S/C11H21NO2/c1-7(2)10(13)6-9(12-5)11(14)8(3)4/h7-9,12H,6H2,1-5H3
InChIKeyHUJGYGKHKPSXSN-UHFFFAOYSA-N
XLogP1.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-4-(methylamino)octane-3,6-dione?
The IUPAC name of 2,7-dimethyl-4-(methylamino)octane-3,6-dione (CID 20871724) is 2,7-dimethyl-4-(methylamino)octane-3,6-dione.
What is the SMILES notation for 2,7-dimethyl-4-(methylamino)octane-3,6-dione?
The canonical SMILES for 2,7-dimethyl-4-(methylamino)octane-3,6-dione is CNC(CC(=O)C(C)C)C(=O)C(C)C.
What is the InChIKey of 2,7-dimethyl-4-(methylamino)octane-3,6-dione?
The InChIKey is HUJGYGKHKPSXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-7(2)10(13)6-9(12-5)11(14)8(3)4/h7-9,12H,6H2,1-5H3.
What are the key properties of 2,7-dimethyl-4-(methylamino)octane-3,6-dione?
2,7-dimethyl-4-(methylamino)octane-3,6-dione has a molecular weight of 199.29 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-4-(methylamino)octane-3,6-dione is sourced from PubChem (CID 20871724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).