1-(2,5-dimethylphenyl)pentane-2,4-dione

C13H16O2 — CID 82076929

IUPAC1-(2,5-dimethylphenyl)pentane-2,4-dione
SMILESCC(=O)CC(=O)Cc1cc(C)ccc1C
InChIInChI=1S/C13H16O2/c1-9-4-5-10(2)12(6-9)8-13(15)7-11(3)14/h4-6H,7-8H2,1-3H3
InChIKeyVGQNKIWSJLMTKC-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.39
Rot. Bonds4

About 1-(2,5-dimethylphenyl)pentane-2,4-dione

1-(2,5-dimethylphenyl)pentane-2,4-dione (PubChem CID 82076929) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)pentane-2,4-dione.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)pentane-2,4-dione
PubChem CID82076929
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name1-(2,5-dimethylphenyl)pentane-2,4-dione
SMILESCC(=O)CC(=O)Cc1cc(C)ccc1C
InChIInChI=1S/C13H16O2/c1-9-4-5-10(2)12(6-9)8-13(15)7-11(3)14/h4-6H,7-8H2,1-3H3
InChIKeyVGQNKIWSJLMTKC-UHFFFAOYSA-N
XLogP2.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-4-methylpentan-2-one
CID 61481922
N-[(2,5-dimethylphenyl)methyl]acetamide
CID 759326
1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 114965749
ethane;1-(4-methylphenyl)pentane-2,4-dione
CID 142280927
(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
1-(2,5-dimethylphenyl)-5,6-dimethylheptan-2-one
CID 54101343
1-(2,5-dimethylphenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543612
1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one
CID 103451453
2-(2,5-dimethylphenyl)-N-(2,4,6-trimethylphenyl)acetamide
CID 38020341
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2,5-dimethylphenyl)acetamide
CID 107845976
1-(4-bromo-2-fluorophenyl)-3-(2,5-dimethylphenyl)propan-2-one
CID 114968486
2-(2,5-dimethylphenyl)-N-methylacetohydrazide
CID 116844756

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)pentane-2,4-dione?
The IUPAC name of 1-(2,5-dimethylphenyl)pentane-2,4-dione (CID 82076929) is 1-(2,5-dimethylphenyl)pentane-2,4-dione.
What is the SMILES notation for 1-(2,5-dimethylphenyl)pentane-2,4-dione?
The canonical SMILES for 1-(2,5-dimethylphenyl)pentane-2,4-dione is CC(=O)CC(=O)Cc1cc(C)ccc1C.
What is the InChIKey of 1-(2,5-dimethylphenyl)pentane-2,4-dione?
The InChIKey is VGQNKIWSJLMTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-9-4-5-10(2)12(6-9)8-13(15)7-11(3)14/h4-6H,7-8H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)pentane-2,4-dione?
1-(2,5-dimethylphenyl)pentane-2,4-dione has a molecular weight of 204.27 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)pentane-2,4-dione is sourced from PubChem (CID 82076929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).