2,2,4-trimethyldodecane-3,5-dione

C15H28O2 — CID 134924480

IUPAC2,2,4-trimethyldodecane-3,5-dione
SMILESCCCCCCCC(=O)C(C)C(=O)C(C)(C)C
InChIInChI=1S/C15H28O2/c1-6-7-8-9-10-11-13(16)12(2)14(17)15(3,4)5/h12H,6-11H2,1-5H3
InChIKeyWQCFWDDFFHLMIA-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.17
Rot. Bonds8

About 2,2,4-trimethyldodecane-3,5-dione

2,2,4-trimethyldodecane-3,5-dione (PubChem CID 134924480) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2,2,4-trimethyldodecane-3,5-dione.

Molecular Properties

Compound Name2,2,4-trimethyldodecane-3,5-dione
PubChem CID134924480
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name2,2,4-trimethyldodecane-3,5-dione
SMILESCCCCCCCC(=O)C(C)C(=O)C(C)(C)C
InChIInChI=1S/C15H28O2/c1-6-7-8-9-10-11-13(16)12(2)14(17)15(3,4)5/h12H,6-11H2,1-5H3
InChIKeyWQCFWDDFFHLMIA-UHFFFAOYSA-N
XLogP4.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,4-trimethyldodecane-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

25-methylnonatetracontane-24,26-dione
CID 173069947
2-methyl-3-oxooctadecanamide
CID 141179225
2-methyl-3-oxoicosanethioic S-acid
CID 141055221
(3S)-2,3-dimethylnonadecan-4-one
CID 174010260
(3S)-3-methylnonane-2,4-dione
CID 76962575
2-methylhexadecan-3-one
CID 58030381
3-hydroxy-2,2-dimethylundecan-4-one
CID 103456168
methyl 2-methyl-3-oxododecanoate
CID 86063741
2-hydroxyicosan-3-one
CID 57023276
2,2-dimethyl-4-octadecyldocosan-3-one
CID 169059642
2-chloroheptadecan-3-one
CID 88651520
[(2R)-3-oxooctadecan-2-yl]azanium chloride
CID 158532608

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyldodecane-3,5-dione?
The IUPAC name of 2,2,4-trimethyldodecane-3,5-dione (CID 134924480) is 2,2,4-trimethyldodecane-3,5-dione.
What is the SMILES notation for 2,2,4-trimethyldodecane-3,5-dione?
The canonical SMILES for 2,2,4-trimethyldodecane-3,5-dione is CCCCCCCC(=O)C(C)C(=O)C(C)(C)C.
What is the InChIKey of 2,2,4-trimethyldodecane-3,5-dione?
The InChIKey is WQCFWDDFFHLMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-6-7-8-9-10-11-13(16)12(2)14(17)15(3,4)5/h12H,6-11H2,1-5H3.
What are the key properties of 2,2,4-trimethyldodecane-3,5-dione?
2,2,4-trimethyldodecane-3,5-dione has a molecular weight of 240.39 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyldodecane-3,5-dione is sourced from PubChem (CID 134924480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).