(5S)-5-methylheptane-2,4-dione

C8H14O2 — CID 59270261

IUPAC(5S)-5-methylheptane-2,4-dione
SMILESCC[C@H](C)C(=O)CC(C)=O
InChIInChI=1S/C8H14O2/c1-4-6(2)8(10)5-7(3)9/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyVMPZHUZUESBODJ-LURJTMIESA-N
MW142.20 g/mol
LogP1.58
Rot. Bonds4

About (5S)-5-methylheptane-2,4-dione

(5S)-5-methylheptane-2,4-dione (PubChem CID 59270261) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (5S)-5-methylheptane-2,4-dione.

Molecular Properties

Compound Name(5S)-5-methylheptane-2,4-dione
PubChem CID59270261
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(5S)-5-methylheptane-2,4-dione
SMILESCC[C@H](C)C(=O)CC(C)=O
InChIInChI=1S/C8H14O2/c1-4-6(2)8(10)5-7(3)9/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyVMPZHUZUESBODJ-LURJTMIESA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5S)-5-methylheptane-2,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

4-methyl-3-oxohexanamide
CID 91421150
1-amino-3-methylpentan-2-one;hydrochloride
CID 154878698
copper 5-methylhexane-2,4-dione
CID 54598918
bis(butan-2-ol);3-oxobutanoic acid
CID 87251027
1,1-dimethoxy-5-methylheptane-2,4-dione
CID 165474571
9-methylundecane-2,8-dione
CID 178033213
ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
2,5-dimethylheptan-4-one
CID 12580686
N-(3-methyl-2-oxopentyl)acetamide;molecular hydrogen
CID 143718494
(4S)-4-methyl-3-oxo-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]hexanamide
CID 59270329
5,6-dihydroxyheptane-2,4-dione
CID 156702092
N-acetyl-2-methylbutanamide
CID 59565834

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methylheptane-2,4-dione?
The IUPAC name of (5S)-5-methylheptane-2,4-dione (CID 59270261) is (5S)-5-methylheptane-2,4-dione.
What is the SMILES notation for (5S)-5-methylheptane-2,4-dione?
The canonical SMILES for (5S)-5-methylheptane-2,4-dione is CC[C@H](C)C(=O)CC(C)=O.
What is the InChIKey of (5S)-5-methylheptane-2,4-dione?
The InChIKey is VMPZHUZUESBODJ-LURJTMIESA-N. The full InChI is InChI=1S/C8H14O2/c1-4-6(2)8(10)5-7(3)9/h6H,4-5H2,1-3H3/t6-/m0/s1.
What are the key properties of (5S)-5-methylheptane-2,4-dione?
(5S)-5-methylheptane-2,4-dione has a molecular weight of 142.20 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methylheptane-2,4-dione is sourced from PubChem (CID 59270261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).