2,3-dimethoxy-5-methyl-6-[9-(trifluoromethoxy)nonyl]cyclohexa-2,5-diene-1,4-dione

C19H27F3O5 — CID 138980396

IUPAC2,3-dimethoxy-5-methyl-6-[9-(trifluoromethoxy)nonyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCOC(F)(F)F)=C(C)C1=O
InChIInChI=1S/C19H27F3O5/c1-13-14(16(24)18(26-3)17(25-2)15(13)23)11-9-7-5-4-6-8-10-12-27-19(20,21)22/h4-12H2,1-3H3
InChIKeyUPTOACCFLRGRJN-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.62
Rot. Bonds12

About 2,3-dimethoxy-5-methyl-6-[9-(trifluoromethoxy)nonyl]cyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-methyl-6-[9-(trifluoromethoxy)nonyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 138980396) has the molecular formula C19H27F3O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-[9-(trifluoromethoxy)nonyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-[9-(trifluoromethoxy)nonyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID138980396
Molecular FormulaC19H27F3O5
Molecular Weight392.41 g/mol
Exact Mass392.18
IUPAC Name2,3-dimethoxy-5-methyl-6-[9-(trifluoromethoxy)nonyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCOC(F)(F)F)=C(C)C1=O
InChIInChI=1S/C19H27F3O5/c1-13-14(16(24)18(26-3)17(25-2)15(13)23)11-9-7-5-4-6-8-10-12-27-19(20,21)22/h4-12H2,1-3H3
InChIKeyUPTOACCFLRGRJN-UHFFFAOYSA-N
XLogP4.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methyl-6-[9-(trifluoromethoxy)nonyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-[9-(trifluoromethoxy)nonyl]cyclohexa-2,5-diene-1,4-dione (CID 138980396) is 2,3-dimethoxy-5-methyl-6-[9-(trifluoromethoxy)nonyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-[9-(trifluoromethoxy)nonyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-[9-(trifluoromethoxy)nonyl]cyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCCCCCCCCOC(F)(F)F)=C(C)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-[9-(trifluoromethoxy)nonyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is UPTOACCFLRGRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O5/c1-13-14(16(24)18(26-3)17(25-2)15(13)23)11-9-7-5-4-6-8-10-12-27-19(20,21)22/h4-12H2,1-3H3.
What are the key properties of 2,3-dimethoxy-5-methyl-6-[9-(trifluoromethoxy)nonyl]cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-[9-(trifluoromethoxy)nonyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 392.41 g/mol, XLogP of 4.62, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methyl-6-[9-(trifluoromethoxy)nonyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 138980396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).