3-acetyl-3-(2,5-dimethylphenyl)hexane-2,5-dione

C16H20O3 — CID 143335594

IUPAC3-acetyl-3-(2,5-dimethylphenyl)hexane-2,5-dione
SMILESCC(=O)CC(C(C)=O)(C(C)=O)c1cc(C)ccc1C
InChIInChI=1S/C16H20O3/c1-10-6-7-11(2)15(8-10)16(13(4)18,14(5)19)9-12(3)17/h6-8H,9H2,1-5H3
InChIKeyUDASRCMQJUASNA-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.70
Rot. Bonds5

About 3-acetyl-3-(2,5-dimethylphenyl)hexane-2,5-dione

3-acetyl-3-(2,5-dimethylphenyl)hexane-2,5-dione (PubChem CID 143335594) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-acetyl-3-(2,5-dimethylphenyl)hexane-2,5-dione.

Molecular Properties

Compound Name3-acetyl-3-(2,5-dimethylphenyl)hexane-2,5-dione
PubChem CID143335594
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name3-acetyl-3-(2,5-dimethylphenyl)hexane-2,5-dione
SMILESCC(=O)CC(C(C)=O)(C(C)=O)c1cc(C)ccc1C
InChIInChI=1S/C16H20O3/c1-10-6-7-11(2)15(8-10)16(13(4)18,14(5)19)9-12(3)17/h6-8H,9H2,1-5H3
InChIKeyUDASRCMQJUASNA-UHFFFAOYSA-N
XLogP2.70
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylphenyl)-3-(methylamino)butanamide
CID 65236175
ethyl 2-(2,5-dimethylphenyl)-2-methylpropanoate
CID 62550626
N-[2-(2,5-dimethylphenyl)-2-methylpropyl]-3-oxobutanamide
CID 115176650
N-[2-(2,5-dimethylphenyl)-2-methylpropyl]acetamide
CID 115191394
3-(2,4-dimethylphenyl)-3-methylbutan-2-one;ethane;propan-1-ol
CID 143994165
4-(5-tert-butyl-2-methylphenyl)-4-methylpentan-2-one
CID 82086313
3-(2,5-dimethylphenyl)-3-(propylamino)butanamide
CID 65235843
1-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-2-one
CID 84679044
2-(2,5-dimethylphenyl)-2-fluoropropanoic acid
CID 105425199
2-amino-2-(2,5-dimethylphenyl)propanoic acid
CID 24695518
1-(2,5-dimethylphenyl)pentane-2,4-dione
CID 82076929
(2R)-2-(2,5-dimethylphenyl)butan-2-ol
CID 94334052

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-(2,5-dimethylphenyl)hexane-2,5-dione?
The IUPAC name of 3-acetyl-3-(2,5-dimethylphenyl)hexane-2,5-dione (CID 143335594) is 3-acetyl-3-(2,5-dimethylphenyl)hexane-2,5-dione.
What is the SMILES notation for 3-acetyl-3-(2,5-dimethylphenyl)hexane-2,5-dione?
The canonical SMILES for 3-acetyl-3-(2,5-dimethylphenyl)hexane-2,5-dione is CC(=O)CC(C(C)=O)(C(C)=O)c1cc(C)ccc1C.
What is the InChIKey of 3-acetyl-3-(2,5-dimethylphenyl)hexane-2,5-dione?
The InChIKey is UDASRCMQJUASNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-10-6-7-11(2)15(8-10)16(13(4)18,14(5)19)9-12(3)17/h6-8H,9H2,1-5H3.
What are the key properties of 3-acetyl-3-(2,5-dimethylphenyl)hexane-2,5-dione?
3-acetyl-3-(2,5-dimethylphenyl)hexane-2,5-dione has a molecular weight of 260.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-(2,5-dimethylphenyl)hexane-2,5-dione is sourced from PubChem (CID 143335594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).