2,4-dimethyl-4-(4-methylphenyl)cyclohexane-1,3-dione

C15H18O2 — CID 23631201

IUPAC2,4-dimethyl-4-(4-methylphenyl)cyclohexane-1,3-dione
SMILESCc1ccc(C2(C)CCC(=O)C(C)C2=O)cc1
InChIInChI=1S/C15H18O2/c1-10-4-6-12(7-5-10)15(3)9-8-13(16)11(2)14(15)17/h4-7,11H,8-9H2,1-3H3
InChIKeyJXZREIJBLDRLAD-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.82
Rot. Bonds1

About 2,4-dimethyl-4-(4-methylphenyl)cyclohexane-1,3-dione

2,4-dimethyl-4-(4-methylphenyl)cyclohexane-1,3-dione (PubChem CID 23631201) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2,4-dimethyl-4-(4-methylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2,4-dimethyl-4-(4-methylphenyl)cyclohexane-1,3-dione
PubChem CID23631201
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name2,4-dimethyl-4-(4-methylphenyl)cyclohexane-1,3-dione
SMILESCc1ccc(C2(C)CCC(=O)C(C)C2=O)cc1
InChIInChI=1S/C15H18O2/c1-10-4-6-12(7-5-10)15(3)9-8-13(16)11(2)14(15)17/h4-7,11H,8-9H2,1-3H3
InChIKeyJXZREIJBLDRLAD-UHFFFAOYSA-N
XLogP2.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.82
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

2-methyl-2-(4-methylphenyl)-3,4-dihydronaphthalen-1-one
CID 86243907
4,4-bis(4-methylphenyl)cyclohexan-1-one
CID 58095705
2-methyl-2-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 105435846
(5R)-5-methyl-5-(4-methylphenyl)cyclopent-2-en-1-one
CID 102317256
(2R,3S)-2-methyl-3-(4-methylphenyl)thiolan-3-ol
CID 124547206
3,3-bis(4-methylphenyl)cyclopentan-1-one
CID 58095636
2-(4-tert-butylphenyl)-2,6-dimethylcyclohexan-1-one
CID 22558549
1-methyl-4-[4-methyl-1-(4-methylphenyl)cyclohexyl]benzene
CID 54434064
(1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane
CID 10639592
1-methyl-4-(1,4,4-trimethylcyclohexyl)benzene
CID 140825666
1-(4-methylphenyl)bicyclo[2.2.2]octane
CID 58390113
3-hydroxy-5-methyl-5-[4-(4-methylphenyl)phenyl]oxolane-2,4-dione
CID 91178534

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-4-(4-methylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 2,4-dimethyl-4-(4-methylphenyl)cyclohexane-1,3-dione (CID 23631201) is 2,4-dimethyl-4-(4-methylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2,4-dimethyl-4-(4-methylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 2,4-dimethyl-4-(4-methylphenyl)cyclohexane-1,3-dione is Cc1ccc(C2(C)CCC(=O)C(C)C2=O)cc1.
What is the InChIKey of 2,4-dimethyl-4-(4-methylphenyl)cyclohexane-1,3-dione?
The InChIKey is JXZREIJBLDRLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-10-4-6-12(7-5-10)15(3)9-8-13(16)11(2)14(15)17/h4-7,11H,8-9H2,1-3H3.
What are the key properties of 2,4-dimethyl-4-(4-methylphenyl)cyclohexane-1,3-dione?
2,4-dimethyl-4-(4-methylphenyl)cyclohexane-1,3-dione has a molecular weight of 230.31 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4-(4-methylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 23631201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).