5-[(3,5-dimethylphenyl)methyl]cyclohexane-1,3-dione

C15H18O2 — CID 57393668

IUPAC5-[(3,5-dimethylphenyl)methyl]cyclohexane-1,3-dione
SMILESCc1cc(C)cc(CC2CC(=O)CC(=O)C2)c1
InChIInChI=1S/C15H18O2/c1-10-3-11(2)5-12(4-10)6-13-7-14(16)9-15(17)8-13/h3-5,13H,6-9H2,1-2H3
InChIKeyCVMDGPUVOMWKCU-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.78
Rot. Bonds2

About 5-[(3,5-dimethylphenyl)methyl]cyclohexane-1,3-dione

5-[(3,5-dimethylphenyl)methyl]cyclohexane-1,3-dione (PubChem CID 57393668) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)methyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)methyl]cyclohexane-1,3-dione
PubChem CID57393668
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name5-[(3,5-dimethylphenyl)methyl]cyclohexane-1,3-dione
SMILESCc1cc(C)cc(CC2CC(=O)CC(=O)C2)c1
InChIInChI=1S/C15H18O2/c1-10-3-11(2)5-12(4-10)6-13-7-14(16)9-15(17)8-13/h3-5,13H,6-9H2,1-2H3
InChIKeyCVMDGPUVOMWKCU-UHFFFAOYSA-N
XLogP2.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)methyl]cyclohexane-1,3-dione?
The IUPAC name of 5-[(3,5-dimethylphenyl)methyl]cyclohexane-1,3-dione (CID 57393668) is 5-[(3,5-dimethylphenyl)methyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)methyl]cyclohexane-1,3-dione?
The canonical SMILES for 5-[(3,5-dimethylphenyl)methyl]cyclohexane-1,3-dione is Cc1cc(C)cc(CC2CC(=O)CC(=O)C2)c1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)methyl]cyclohexane-1,3-dione?
The InChIKey is CVMDGPUVOMWKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-10-3-11(2)5-12(4-10)6-13-7-14(16)9-15(17)8-13/h3-5,13H,6-9H2,1-2H3.
What are the key properties of 5-[(3,5-dimethylphenyl)methyl]cyclohexane-1,3-dione?
5-[(3,5-dimethylphenyl)methyl]cyclohexane-1,3-dione has a molecular weight of 230.31 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenyl)methyl]cyclohexane-1,3-dione is sourced from PubChem (CID 57393668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).