2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione

C28H37F3O5 — CID 162201425

About 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 162201425) has the molecular formula C28H37F3O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 162201425
• Molecular Formula: C28H37F3O5
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.26
• IUPAC Name: 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione
• SMILES: CC1=C(C)C(=O)C(CCCCCCCCOCC(F)(F)F)=C(C)C1=O.CC1=CC(=O)C(C)=C(C)C1=O
• InChI: InChI=1S/C19H27F3O3.C9H10O2/c1-13-14(2)18(24)16(15(3)17(13)23)10-8-6-4-5-7-9-11-25-12-19(20,21)22;1-5-4-8(10)6(2)7(3)9(5)11/h4-12H2,1-3H3;4H,1-3H3
• InChIKey: ZRQDPJFGNJJOLE-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 77.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione (CID 162201425) is 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCCCCCCOCC(F)(F)F)=C(C)C1=O.CC1=CC(=O)C(C)=C(C)C1=O.

What is the InChIKey of 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione?

The InChIKey is ZRQDPJFGNJJOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O3.C9H10O2/c1-13-14(2)18(24)16(15(3)17(13)23)10-8-6-4-5-7-9-11-25-12-19(20,21)22;1-5-4-8(10)6(2)7(3)9(5)11/h4-12H2,1-3H3;4H,1-3H3.

What are the key properties of 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione?

2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 510.59 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 162201425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).