3-tert-butylpentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione

C20H36O4 — CID 158377465

IUPAC3-tert-butylpentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(=O)C(C(C)=O)C(C)(C)C.CC(C)(C)C(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C11H20O2.C9H16O2/c1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(10)8(7(2)11)9(3,4)5/h7H2,1-6H3;8H,1-5H3
InChIKeyGVJMXNUNXLMNJZ-UHFFFAOYSA-N
MW340.50 g/mol
LogP4.43
Rot. Bonds4

About 3-tert-butylpentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione

3-tert-butylpentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione (PubChem CID 158377465) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 3-tert-butylpentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione.

Molecular Properties

Compound Name3-tert-butylpentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione
PubChem CID158377465
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name3-tert-butylpentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(=O)C(C(C)=O)C(C)(C)C.CC(C)(C)C(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C11H20O2.C9H16O2/c1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(10)8(7(2)11)9(3,4)5/h7H2,1-6H3;8H,1-5H3
InChIKeyGVJMXNUNXLMNJZ-UHFFFAOYSA-N
XLogP4.43
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-tert-butylpentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-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

calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
CID 173276240
oxovanadium;bis(2,2,6,6-tetramethylheptane-3,5-dione)
CID 88830247
5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium
CID 174907853
tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+)
CID 174851540
iridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 174840957
tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+)
CID 175018021
iron(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 90213888
dysprosium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 174851533
bis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+)
CID 175034885
3,3-dimethylbutan-2-one;5,5-dimethylhexane-2,4-dione;2,2-dimethyl-N-[(2S)-3-oxobutan-2-yl]propanamide;2,2-dimethyl-N-[(2R)-3-oxobutan-2-yl]propanamide;methane
CID 161001540

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylpentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione?
The IUPAC name of 3-tert-butylpentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione (CID 158377465) is 3-tert-butylpentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione.
What is the SMILES notation for 3-tert-butylpentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione?
The canonical SMILES for 3-tert-butylpentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione is CC(=O)C(C(C)=O)C(C)(C)C.CC(C)(C)C(=O)CC(=O)C(C)(C)C.
What is the InChIKey of 3-tert-butylpentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione?
The InChIKey is GVJMXNUNXLMNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C9H16O2/c1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(10)8(7(2)11)9(3,4)5/h7H2,1-6H3;8H,1-5H3.
What are the key properties of 3-tert-butylpentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione?
3-tert-butylpentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione has a molecular weight of 340.50 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylpentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione is sourced from PubChem (CID 158377465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).