5-(4-ethylphenyl)cyclohexane-1,3-dione;5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione;5-naphthalen-1-ylcyclohexane-1,3-dione;5-(2,3,4,5,6-pentamethylphenyl)cyclohexane-1,3-dione;5-(4-propylphenyl)cyclohexane-1,3-dione;5-[2-(trifluoromethyl)phenyl]cyclohexane-1,3-dione

C89H94F6O12 — CID 158795662

IUPAC5-(4-ethylphenyl)cyclohexane-1,3-dione;5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione;5-naphthalen-1-ylcyclohexane-1,3-dione;5-(2,3,4,5,6-pentamethylphenyl)cyclohexane-1,3-dione;5-(4-propylphenyl)cyclohexane-1,3-dione;5-[2-(trifluoromethyl)phenyl]cyclohexane-1,3-dione
SMILESCCCc1ccc(C2CC(=O)CC(=O)C2)cc1.CCc1ccc(C2CC(=O)CC(=O)C2)cc1.Cc1c(C)c(C)c(C2CC(=O)CC(=O)C2)c(C)c1C.Cc1cc(C2CC(=O)CC(=O)C2)cc(C(F)(F)F)c1.O=C1CC(=O)CC(c2cccc3ccccc23)C1.O=C1CC(=O)CC(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H22O2.C16H14O2.C15H18O2.C14H13F3O2.C14H16O2.C13H11F3O2/c1-9-10(2)12(4)17(13(5)11(9)3)14-6-15(18)8-16(19)7-14;17-13-8-12(9-14(18)10-13)16-7-3-5-11-4-1-2-6-15(11)16;1-2-3-11-4-6-12(7-5-11)13-8-14(16)10-15(17)9-13;1-8-2-9(4-11(3-8)14(15,16)17)10-5-12(18)7-13(19)6-10;1-2-10-3-5-11(6-4-10)12-7-13(15)9-14(16)8-12;14-13(15,16)12-4-2-1-3-11(12)8-5-9(17)7-10(18)6-8/h14H,6-8H2,1-5H3;1-7,12H,8-10H2;4-7,13H,2-3,8-10H2,1H3;2-4,10H,5-7H2,1H3;3-6,12H,2,7-9H2,1H3;1-4,8H,5-7H2
InChIKeyISVHCJALKVPOAY-UHFFFAOYSA-N
MW1469.71 g/mol
LogP19.11
Rot. Bonds9

About 5-(4-ethylphenyl)cyclohexane-1,3-dione;5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione;5-naphthalen-1-ylcyclohexane-1,3-dione;5-(2,3,4,5,6-pentamethylphenyl)cyclohexane-1,3-dione;5-(4-propylphenyl)cyclohexane-1,3-dione;5-[2-(trifluoromethyl)phenyl]cyclohexane-1,3-dione

5-(4-ethylphenyl)cyclohexane-1,3-dione;5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione;5-naphthalen-1-ylcyclohexane-1,3-dione;5-(2,3,4,5,6-pentamethylphenyl)cyclohexane-1,3-dione;5-(4-propylphenyl)cyclohexane-1,3-dione;5-[2-(trifluoromethyl)phenyl]cyclohexane-1,3-dione (PubChem CID 158795662) has the molecular formula C89H94F6O12 and a molecular weight of 1469.71 g/mol. Its IUPAC name is 5-(4-ethylphenyl)cyclohexane-1,3-dione;5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione;5-naphthalen-1-ylcyclohexane-1,3-dione;5-(2,3,4,5,6-pentamethylphenyl)cyclohexane-1,3-dione;5-(4-propylphenyl)cyclohexane-1,3-dione;5-[2-(trifluoromethyl)phenyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(4-ethylphenyl)cyclohexane-1,3-dione;5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione;5-naphthalen-1-ylcyclohexane-1,3-dione;5-(2,3,4,5,6-pentamethylphenyl)cyclohexane-1,3-dione;5-(4-propylphenyl)cyclohexane-1,3-dione;5-[2-(trifluoromethyl)phenyl]cyclohexane-1,3-dione
PubChem CID158795662
Molecular FormulaC89H94F6O12
Molecular Weight1469.71 g/mol
Exact Mass1468.66
IUPAC Name5-(4-ethylphenyl)cyclohexane-1,3-dione;5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione;5-naphthalen-1-ylcyclohexane-1,3-dione;5-(2,3,4,5,6-pentamethylphenyl)cyclohexane-1,3-dione;5-(4-propylphenyl)cyclohexane-1,3-dione;5-[2-(trifluoromethyl)phenyl]cyclohexane-1,3-dione
SMILESCCCc1ccc(C2CC(=O)CC(=O)C2)cc1.CCc1ccc(C2CC(=O)CC(=O)C2)cc1.Cc1c(C)c(C)c(C2CC(=O)CC(=O)C2)c(C)c1C.Cc1cc(C2CC(=O)CC(=O)C2)cc(C(F)(F)F)c1.O=C1CC(=O)CC(c2cccc3ccccc23)C1.O=C1CC(=O)CC(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H22O2.C16H14O2.C15H18O2.C14H13F3O2.C14H16O2.C13H11F3O2/c1-9-10(2)12(4)17(13(5)11(9)3)14-6-15(18)8-16(19)7-14;17-13-8-12(9-14(18)10-13)16-7-3-5-11-4-1-2-6-15(11)16;1-2-3-11-4-6-12(7-5-11)13-8-14(16)10-15(17)9-13;1-8-2-9(4-11(3-8)14(15,16)17)10-5-12(18)7-13(19)6-10;1-2-10-3-5-11(6-4-10)12-7-13(15)9-14(16)8-12;14-13(15,16)12-4-2-1-3-11(12)8-5-9(17)7-10(18)6-8/h14H,6-8H2,1-5H3;1-7,12H,8-10H2;4-7,13H,2-3,8-10H2,1H3;2-4,10H,5-7H2,1H3;3-6,12H,2,7-9H2,1H3;1-4,8H,5-7H2
InChIKeyISVHCJALKVPOAY-UHFFFAOYSA-N
XLogP19.11
TPSA204.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001469.71
LogP ≤ 519.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-(4-ethylphenyl)cyclohexane-1,3-dione;5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione;5-naphthalen-1-ylcyclohexane-1,3-dione;5-(2,3,4,5,6-pentamethylphenyl)cyclohexane-1,3-dione;5-(4-propylphenyl)cyclohexane-1,3-dione;5-[2-(trifluoromethyl)phenyl]cyclohexane-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)cyclohexane-1,3-dione;5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione;5-naphthalen-1-ylcyclohexane-1,3-dione;5-(2,3,4,5,6-pentamethylphenyl)cyclohexane-1,3-dione;5-(4-propylphenyl)cyclohexane-1,3-dione;5-[2-(trifluoromethyl)phenyl]cyclohexane-1,3-dione?
The IUPAC name of 5-(4-ethylphenyl)cyclohexane-1,3-dione;5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione;5-naphthalen-1-ylcyclohexane-1,3-dione;5-(2,3,4,5,6-pentamethylphenyl)cyclohexane-1,3-dione;5-(4-propylphenyl)cyclohexane-1,3-dione;5-[2-(trifluoromethyl)phenyl]cyclohexane-1,3-dione (CID 158795662) is 5-(4-ethylphenyl)cyclohexane-1,3-dione;5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione;5-naphthalen-1-ylcyclohexane-1,3-dione;5-(2,3,4,5,6-pentamethylphenyl)cyclohexane-1,3-dione;5-(4-propylphenyl)cyclohexane-1,3-dione;5-[2-(trifluoromethyl)phenyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5-(4-ethylphenyl)cyclohexane-1,3-dione;5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione;5-naphthalen-1-ylcyclohexane-1,3-dione;5-(2,3,4,5,6-pentamethylphenyl)cyclohexane-1,3-dione;5-(4-propylphenyl)cyclohexane-1,3-dione;5-[2-(trifluoromethyl)phenyl]cyclohexane-1,3-dione?
The canonical SMILES for 5-(4-ethylphenyl)cyclohexane-1,3-dione;5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione;5-naphthalen-1-ylcyclohexane-1,3-dione;5-(2,3,4,5,6-pentamethylphenyl)cyclohexane-1,3-dione;5-(4-propylphenyl)cyclohexane-1,3-dione;5-[2-(trifluoromethyl)phenyl]cyclohexane-1,3-dione is CCCc1ccc(C2CC(=O)CC(=O)C2)cc1.CCc1ccc(C2CC(=O)CC(=O)C2)cc1.Cc1c(C)c(C)c(C2CC(=O)CC(=O)C2)c(C)c1C.Cc1cc(C2CC(=O)CC(=O)C2)cc(C(F)(F)F)c1.O=C1CC(=O)CC(c2cccc3ccccc23)C1.O=C1CC(=O)CC(c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 5-(4-ethylphenyl)cyclohexane-1,3-dione;5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione;5-naphthalen-1-ylcyclohexane-1,3-dione;5-(2,3,4,5,6-pentamethylphenyl)cyclohexane-1,3-dione;5-(4-propylphenyl)cyclohexane-1,3-dione;5-[2-(trifluoromethyl)phenyl]cyclohexane-1,3-dione?
The InChIKey is ISVHCJALKVPOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2.C16H14O2.C15H18O2.C14H13F3O2.C14H16O2.C13H11F3O2/c1-9-10(2)12(4)17(13(5)11(9)3)14-6-15(18)8-16(19)7-14;17-13-8-12(9-14(18)10-13)16-7-3-5-11-4-1-2-6-15(11)16;1-2-3-11-4-6-12(7-5-11)13-8-14(16)10-15(17)9-13;1-8-2-9(4-11(3-8)14(15,16)17)10-5-12(18)7-13(19)6-10;1-2-10-3-5-11(6-4-10)12-7-13(15)9-14(16)8-12;14-13(15,16)12-4-2-1-3-11(12)8-5-9(17)7-10(18)6-8/h14H,6-8H2,1-5H3;1-7,12H,8-10H2;4-7,13H,2-3,8-10H2,1H3;2-4,10H,5-7H2,1H3;3-6,12H,2,7-9H2,1H3;1-4,8H,5-7H2.
What are the key properties of 5-(4-ethylphenyl)cyclohexane-1,3-dione;5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione;5-naphthalen-1-ylcyclohexane-1,3-dione;5-(2,3,4,5,6-pentamethylphenyl)cyclohexane-1,3-dione;5-(4-propylphenyl)cyclohexane-1,3-dione;5-[2-(trifluoromethyl)phenyl]cyclohexane-1,3-dione?
5-(4-ethylphenyl)cyclohexane-1,3-dione;5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione;5-naphthalen-1-ylcyclohexane-1,3-dione;5-(2,3,4,5,6-pentamethylphenyl)cyclohexane-1,3-dione;5-(4-propylphenyl)cyclohexane-1,3-dione;5-[2-(trifluoromethyl)phenyl]cyclohexane-1,3-dione has a molecular weight of 1469.71 g/mol, XLogP of 19.11, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)cyclohexane-1,3-dione;5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione;5-naphthalen-1-ylcyclohexane-1,3-dione;5-(2,3,4,5,6-pentamethylphenyl)cyclohexane-1,3-dione;5-(4-propylphenyl)cyclohexane-1,3-dione;5-[2-(trifluoromethyl)phenyl]cyclohexane-1,3-dione is sourced from PubChem (CID 158795662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).