3,3-diethylheptane-2,4-dione

C11H20O2 — CID 174496299

IUPAC3,3-diethylheptane-2,4-dione
SMILESCCCC(=O)C(CC)(CC)C(C)=O
InChIInChI=1S/C11H20O2/c1-5-8-10(13)11(6-2,7-3)9(4)12/h5-8H2,1-4H3
InChIKeyGISXXBBSQBJFFQ-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.75
Rot. Bonds6

About 3,3-diethylheptane-2,4-dione

3,3-diethylheptane-2,4-dione (PubChem CID 174496299) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3,3-diethylheptane-2,4-dione.

Molecular Properties

Compound Name3,3-diethylheptane-2,4-dione
PubChem CID174496299
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3,3-diethylheptane-2,4-dione
SMILESCCCC(=O)C(CC)(CC)C(C)=O
InChIInChI=1S/C11H20O2/c1-5-8-10(13)11(6-2,7-3)9(4)12/h5-8H2,1-4H3
InChIKeyGISXXBBSQBJFFQ-UHFFFAOYSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3-diethylheptane-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

3,3-diethylheptane-2,4-dione;propanedioic acid
CID 175306786
methyl 2,2-diethyl-3-oxohexanoate
CID 79554520
5,5-bis(hydroxymethyl)nonane-4,6-dione
CID 141214701
ethyl 2,2-diethyl-3-oxohexanoate
CID 79554776
(3S)-3-hydroxy-3-methylheptane-2,4-dione
CID 131227261
3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one
CID 157431083
2-benzyl-2-ethyl-3-oxohexanoic acid
CID 154135206
butyl 2,2-diethyl-3-oxohexaneperoxoate;zirconium
CID 87974478
propyl 2,2-diethyl-3-oxobutanoate
CID 20810011
1,1,1-trichloropentan-2-one
CID 87815684
3,3,5-triethylheptane-2,4-dione
CID 141275596
3-(dimethylamino)-3-ethylheptan-4-one
CID 79060818

Frequently Asked Questions

What is the IUPAC name of 3,3-diethylheptane-2,4-dione?
The IUPAC name of 3,3-diethylheptane-2,4-dione (CID 174496299) is 3,3-diethylheptane-2,4-dione.
What is the SMILES notation for 3,3-diethylheptane-2,4-dione?
The canonical SMILES for 3,3-diethylheptane-2,4-dione is CCCC(=O)C(CC)(CC)C(C)=O.
What is the InChIKey of 3,3-diethylheptane-2,4-dione?
The InChIKey is GISXXBBSQBJFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-8-10(13)11(6-2,7-3)9(4)12/h5-8H2,1-4H3.
What are the key properties of 3,3-diethylheptane-2,4-dione?
3,3-diethylheptane-2,4-dione has a molecular weight of 184.28 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethylheptane-2,4-dione is sourced from PubChem (CID 174496299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).