(4S)-6-methyl-4-(methylamino)heptane-2,3-dione

C9H17NO2 — CID 18637717

IUPAC(4S)-6-methyl-4-(methylamino)heptane-2,3-dione
SMILESCN[C@@H](CC(C)C)C(=O)C(C)=O
InChIInChI=1S/C9H17NO2/c1-6(2)5-8(10-4)9(12)7(3)11/h6,8,10H,5H2,1-4H3/t8-/m0/s1
InChIKeyVDXHLMPUUCDXOT-QMMMGPOBSA-N
MW171.24 g/mol
LogP0.78
Rot. Bonds5

About (4S)-6-methyl-4-(methylamino)heptane-2,3-dione

(4S)-6-methyl-4-(methylamino)heptane-2,3-dione (PubChem CID 18637717) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (4S)-6-methyl-4-(methylamino)heptane-2,3-dione.

Molecular Properties

Compound Name(4S)-6-methyl-4-(methylamino)heptane-2,3-dione
PubChem CID18637717
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(4S)-6-methyl-4-(methylamino)heptane-2,3-dione
SMILESCN[C@@H](CC(C)C)C(=O)C(C)=O
InChIInChI=1S/C9H17NO2/c1-6(2)5-8(10-4)9(12)7(3)11/h6,8,10H,5H2,1-4H3/t8-/m0/s1
InChIKeyVDXHLMPUUCDXOT-QMMMGPOBSA-N
XLogP0.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (4S)-6-methyl-4-(methylamino)heptane-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-6-methyl-4-(methylamino)heptane-2,3-dione?
The IUPAC name of (4S)-6-methyl-4-(methylamino)heptane-2,3-dione (CID 18637717) is (4S)-6-methyl-4-(methylamino)heptane-2,3-dione.
What is the SMILES notation for (4S)-6-methyl-4-(methylamino)heptane-2,3-dione?
The canonical SMILES for (4S)-6-methyl-4-(methylamino)heptane-2,3-dione is CN[C@@H](CC(C)C)C(=O)C(C)=O.
What is the InChIKey of (4S)-6-methyl-4-(methylamino)heptane-2,3-dione?
The InChIKey is VDXHLMPUUCDXOT-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(2)5-8(10-4)9(12)7(3)11/h6,8,10H,5H2,1-4H3/t8-/m0/s1.
What are the key properties of (4S)-6-methyl-4-(methylamino)heptane-2,3-dione?
(4S)-6-methyl-4-(methylamino)heptane-2,3-dione has a molecular weight of 171.24 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methyl-4-(methylamino)heptane-2,3-dione is sourced from PubChem (CID 18637717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).