2,2,4-trimethyl-1-(4-methylphenyl)pentane-1,3-dione

C15H20O2 — CID 15905281

IUPAC2,2,4-trimethyl-1-(4-methylphenyl)pentane-1,3-dione
SMILESCc1ccc(C(=O)C(C)(C)C(=O)C(C)C)cc1
InChIInChI=1S/C15H20O2/c1-10(2)13(16)15(4,5)14(17)12-8-6-11(3)7-9-12/h6-10H,1-5H3
InChIKeyDPOSSBVWTOXBFB-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.43
Rot. Bonds4

About 2,2,4-trimethyl-1-(4-methylphenyl)pentane-1,3-dione

2,2,4-trimethyl-1-(4-methylphenyl)pentane-1,3-dione (PubChem CID 15905281) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 2,2,4-trimethyl-1-(4-methylphenyl)pentane-1,3-dione.

Molecular Properties

Compound Name2,2,4-trimethyl-1-(4-methylphenyl)pentane-1,3-dione
PubChem CID15905281
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name2,2,4-trimethyl-1-(4-methylphenyl)pentane-1,3-dione
SMILESCc1ccc(C(=O)C(C)(C)C(=O)C(C)C)cc1
InChIInChI=1S/C15H20O2/c1-10(2)13(16)15(4,5)14(17)12-8-6-11(3)7-9-12/h6-10H,1-5H3
InChIKeyDPOSSBVWTOXBFB-UHFFFAOYSA-N
XLogP3.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,4-trimethyl-1-(4-methylphenyl)pentane-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-2,2,4-trimethylpentane-1,3-dione
CID 15903801
2,2-difluoro-1-(4-methylphenyl)ethanone;hydron
CID 131857858
(3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
CID 175569643
2-methylpropanoic acid;1,4-xylene
CID 142846820
[3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate
CID 144833669
tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
CID 66338337
bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate
CID 67109650
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone
CID 13240543
indigane;4-methylbenzoic acid
CID 173230327
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
sodium 4-methylbenzoic acid
CID 164511663

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-1-(4-methylphenyl)pentane-1,3-dione?
The IUPAC name of 2,2,4-trimethyl-1-(4-methylphenyl)pentane-1,3-dione (CID 15905281) is 2,2,4-trimethyl-1-(4-methylphenyl)pentane-1,3-dione.
What is the SMILES notation for 2,2,4-trimethyl-1-(4-methylphenyl)pentane-1,3-dione?
The canonical SMILES for 2,2,4-trimethyl-1-(4-methylphenyl)pentane-1,3-dione is Cc1ccc(C(=O)C(C)(C)C(=O)C(C)C)cc1.
What is the InChIKey of 2,2,4-trimethyl-1-(4-methylphenyl)pentane-1,3-dione?
The InChIKey is DPOSSBVWTOXBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-10(2)13(16)15(4,5)14(17)12-8-6-11(3)7-9-12/h6-10H,1-5H3.
What are the key properties of 2,2,4-trimethyl-1-(4-methylphenyl)pentane-1,3-dione?
2,2,4-trimethyl-1-(4-methylphenyl)pentane-1,3-dione has a molecular weight of 232.32 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-1-(4-methylphenyl)pentane-1,3-dione is sourced from PubChem (CID 15905281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).