2-[8-[2-[2,4-dimethyl-3,6-dioxo-5-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-1,4-dien-1-yl]ethoxy]octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C39H57F3O6 — CID 142457229

About 2-[8-[2-[2,4-dimethyl-3,6-dioxo-5-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-1,4-dien-1-yl]ethoxy]octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[8-[2-[2,4-dimethyl-3,6-dioxo-5-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-1,4-dien-1-yl]ethoxy]octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 142457229) has the molecular formula C39H57F3O6 and a molecular weight of 678.87 g/mol. Its IUPAC name is 2-[8-[2-[2,4-dimethyl-3,6-dioxo-5-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-1,4-dien-1-yl]ethoxy]octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-[8-[2-[2,4-dimethyl-3,6-dioxo-5-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-1,4-dien-1-yl]ethoxy]octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
• PubChem CID: 142457229
• Molecular Formula: C39H57F3O6
• Molecular Weight: 678.87 g/mol
• Exact Mass: 678.41
• IUPAC Name: 2-[8-[2-[2,4-dimethyl-3,6-dioxo-5-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-1,4-dien-1-yl]ethoxy]octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
• SMILES: CC1=C(C)C(=O)C(CCCCCCCCOCCC2=C(C)C(=O)C(C)=C(CCCCCCCCCCOCC(F)(F)F)C2=O)=C(C)C1=O
• InChI: InChI=1S/C39H57F3O6/c1-27-28(2)37(45)32(29(3)35(27)43)20-16-13-9-11-14-18-23-47-25-22-34-31(5)36(44)30(4)33(38(34)46)21-17-12-8-6-7-10-15-19-24-48-26-39(40,41)42/h6-26H2,1-5H3
• InChIKey: VAWRUAJECXPNDL-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.87
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[8-[2-[2,4-dimethyl-3,6-dioxo-5-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-1,4-dien-1-yl]ethoxy]octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-[8-[2-[2,4-dimethyl-3,6-dioxo-5-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-1,4-dien-1-yl]ethoxy]octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 142457229) is 2-[8-[2-[2,4-dimethyl-3,6-dioxo-5-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-1,4-dien-1-yl]ethoxy]octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-[8-[2-[2,4-dimethyl-3,6-dioxo-5-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-1,4-dien-1-yl]ethoxy]octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-[8-[2-[2,4-dimethyl-3,6-dioxo-5-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-1,4-dien-1-yl]ethoxy]octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCCCCCCOCCC2=C(C)C(=O)C(C)=C(CCCCCCCCCCOCC(F)(F)F)C2=O)=C(C)C1=O.

What is the InChIKey of 2-[8-[2-[2,4-dimethyl-3,6-dioxo-5-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-1,4-dien-1-yl]ethoxy]octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

The InChIKey is VAWRUAJECXPNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57F3O6/c1-27-28(2)37(45)32(29(3)35(27)43)20-16-13-9-11-14-18-23-47-25-22-34-31(5)36(44)30(4)33(38(34)46)21-17-12-8-6-7-10-15-19-24-48-26-39(40,41)42/h6-26H2,1-5H3.

What are the key properties of 2-[8-[2-[2,4-dimethyl-3,6-dioxo-5-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-1,4-dien-1-yl]ethoxy]octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

2-[8-[2-[2,4-dimethyl-3,6-dioxo-5-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-1,4-dien-1-yl]ethoxy]octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 678.87 g/mol, XLogP of 9.80, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[2-[2,4-dimethyl-3,6-dioxo-5-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-1,4-dien-1-yl]ethoxy]octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 142457229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).