5-(3-methoxy-5-methylphenyl)cyclohexane-1,3-dione

C14H16O3 — CID 70907539

IUPAC5-(3-methoxy-5-methylphenyl)cyclohexane-1,3-dione
SMILESCOc1cc(C)cc(C2CC(=O)CC(=O)C2)c1
InChIInChI=1S/C14H16O3/c1-9-3-10(7-14(4-9)17-2)11-5-12(15)8-13(16)6-11/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyIBSBNTOWIDZWDM-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.41
Rot. Bonds2

About 5-(3-methoxy-5-methylphenyl)cyclohexane-1,3-dione

5-(3-methoxy-5-methylphenyl)cyclohexane-1,3-dione (PubChem CID 70907539) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 5-(3-methoxy-5-methylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(3-methoxy-5-methylphenyl)cyclohexane-1,3-dione
PubChem CID70907539
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name5-(3-methoxy-5-methylphenyl)cyclohexane-1,3-dione
SMILESCOc1cc(C)cc(C2CC(=O)CC(=O)C2)c1
InChIInChI=1S/C14H16O3/c1-9-3-10(7-14(4-9)17-2)11-5-12(15)8-13(16)6-11/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyIBSBNTOWIDZWDM-UHFFFAOYSA-N
XLogP2.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.41
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-5-methylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(3-methoxy-5-methylphenyl)cyclohexane-1,3-dione (CID 70907539) is 5-(3-methoxy-5-methylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(3-methoxy-5-methylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(3-methoxy-5-methylphenyl)cyclohexane-1,3-dione is COc1cc(C)cc(C2CC(=O)CC(=O)C2)c1.
What is the InChIKey of 5-(3-methoxy-5-methylphenyl)cyclohexane-1,3-dione?
The InChIKey is IBSBNTOWIDZWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9-3-10(7-14(4-9)17-2)11-5-12(15)8-13(16)6-11/h3-4,7,11H,5-6,8H2,1-2H3.
What are the key properties of 5-(3-methoxy-5-methylphenyl)cyclohexane-1,3-dione?
5-(3-methoxy-5-methylphenyl)cyclohexane-1,3-dione has a molecular weight of 232.28 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-5-methylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 70907539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).