2-phenyl-1-(2,4,6-trimethylcyclohexyl)-3-(2,4,6-trimethylphenyl)propane-1,3-dione

C27H34O2 — CID 155096412

IUPAC2-phenyl-1-(2,4,6-trimethylcyclohexyl)-3-(2,4,6-trimethylphenyl)propane-1,3-dione
SMILESCc1cc(C)c(C(=O)C(C(=O)C2C(C)CC(C)CC2C)c2ccccc2)c(C)c1
InChIInChI=1S/C27H34O2/c1-16-12-18(3)23(19(4)13-16)26(28)25(22-10-8-7-9-11-22)27(29)24-20(5)14-17(2)15-21(24)6/h7-13,17,20-21,24-25H,14-15H2,1-6H3
InChIKeyYKEUJKHQZXDOEP-UHFFFAOYSA-N
MW390.57 g/mol
LogP6.47
Rot. Bonds5

About 2-phenyl-1-(2,4,6-trimethylcyclohexyl)-3-(2,4,6-trimethylphenyl)propane-1,3-dione

2-phenyl-1-(2,4,6-trimethylcyclohexyl)-3-(2,4,6-trimethylphenyl)propane-1,3-dione (PubChem CID 155096412) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 2-phenyl-1-(2,4,6-trimethylcyclohexyl)-3-(2,4,6-trimethylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name2-phenyl-1-(2,4,6-trimethylcyclohexyl)-3-(2,4,6-trimethylphenyl)propane-1,3-dione
PubChem CID155096412
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Name2-phenyl-1-(2,4,6-trimethylcyclohexyl)-3-(2,4,6-trimethylphenyl)propane-1,3-dione
SMILESCc1cc(C)c(C(=O)C(C(=O)C2C(C)CC(C)CC2C)c2ccccc2)c(C)c1
InChIInChI=1S/C27H34O2/c1-16-12-18(3)23(19(4)13-16)26(28)25(22-10-8-7-9-11-22)27(29)24-20(5)14-17(2)15-21(24)6/h7-13,17,20-21,24-25H,14-15H2,1-6H3
InChIKeyYKEUJKHQZXDOEP-UHFFFAOYSA-N
XLogP6.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.47
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 2-phenyl-1-(2,4,6-trimethylcyclohexyl)-3-(2,4,6-trimethylphenyl)propane-1,3-dione?
The IUPAC name of 2-phenyl-1-(2,4,6-trimethylcyclohexyl)-3-(2,4,6-trimethylphenyl)propane-1,3-dione (CID 155096412) is 2-phenyl-1-(2,4,6-trimethylcyclohexyl)-3-(2,4,6-trimethylphenyl)propane-1,3-dione.
What is the SMILES notation for 2-phenyl-1-(2,4,6-trimethylcyclohexyl)-3-(2,4,6-trimethylphenyl)propane-1,3-dione?
The canonical SMILES for 2-phenyl-1-(2,4,6-trimethylcyclohexyl)-3-(2,4,6-trimethylphenyl)propane-1,3-dione is Cc1cc(C)c(C(=O)C(C(=O)C2C(C)CC(C)CC2C)c2ccccc2)c(C)c1.
What is the InChIKey of 2-phenyl-1-(2,4,6-trimethylcyclohexyl)-3-(2,4,6-trimethylphenyl)propane-1,3-dione?
The InChIKey is YKEUJKHQZXDOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O2/c1-16-12-18(3)23(19(4)13-16)26(28)25(22-10-8-7-9-11-22)27(29)24-20(5)14-17(2)15-21(24)6/h7-13,17,20-21,24-25H,14-15H2,1-6H3.
What are the key properties of 2-phenyl-1-(2,4,6-trimethylcyclohexyl)-3-(2,4,6-trimethylphenyl)propane-1,3-dione?
2-phenyl-1-(2,4,6-trimethylcyclohexyl)-3-(2,4,6-trimethylphenyl)propane-1,3-dione has a molecular weight of 390.57 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(2,4,6-trimethylcyclohexyl)-3-(2,4,6-trimethylphenyl)propane-1,3-dione is sourced from PubChem (CID 155096412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).