5-(3-methyl-5-phenoxyphenyl)cyclohexane-1,3-dione

C19H18O3 — CID 70907532

IUPAC5-(3-methyl-5-phenoxyphenyl)cyclohexane-1,3-dione
SMILESCc1cc(Oc2ccccc2)cc(C2CC(=O)CC(=O)C2)c1
InChIInChI=1S/C19H18O3/c1-13-7-14(15-9-16(20)12-17(21)10-15)11-19(8-13)22-18-5-3-2-4-6-18/h2-8,11,15H,9-10,12H2,1H3
InChIKeyHSTPLQQXCFQGSG-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.19
Rot. Bonds3

About 5-(3-methyl-5-phenoxyphenyl)cyclohexane-1,3-dione

5-(3-methyl-5-phenoxyphenyl)cyclohexane-1,3-dione (PubChem CID 70907532) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-(3-methyl-5-phenoxyphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(3-methyl-5-phenoxyphenyl)cyclohexane-1,3-dione
PubChem CID70907532
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name5-(3-methyl-5-phenoxyphenyl)cyclohexane-1,3-dione
SMILESCc1cc(Oc2ccccc2)cc(C2CC(=O)CC(=O)C2)c1
InChIInChI=1S/C19H18O3/c1-13-7-14(15-9-16(20)12-17(21)10-15)11-19(8-13)22-18-5-3-2-4-6-18/h2-8,11,15H,9-10,12H2,1H3
InChIKeyHSTPLQQXCFQGSG-UHFFFAOYSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.19
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-methyl-5-phenoxyphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(3-methyl-5-phenoxyphenyl)cyclohexane-1,3-dione (CID 70907532) is 5-(3-methyl-5-phenoxyphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(3-methyl-5-phenoxyphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(3-methyl-5-phenoxyphenyl)cyclohexane-1,3-dione is Cc1cc(Oc2ccccc2)cc(C2CC(=O)CC(=O)C2)c1.
What is the InChIKey of 5-(3-methyl-5-phenoxyphenyl)cyclohexane-1,3-dione?
The InChIKey is HSTPLQQXCFQGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-13-7-14(15-9-16(20)12-17(21)10-15)11-19(8-13)22-18-5-3-2-4-6-18/h2-8,11,15H,9-10,12H2,1H3.
What are the key properties of 5-(3-methyl-5-phenoxyphenyl)cyclohexane-1,3-dione?
5-(3-methyl-5-phenoxyphenyl)cyclohexane-1,3-dione has a molecular weight of 294.35 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-5-phenoxyphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 70907532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).