methyl 3,3,6-trimethyl-8-nitroso-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate

C14H16F3NO3 — CID 162604217

IUPACmethyl 3,3,6-trimethyl-8-nitroso-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)C=CC(C)(C(F)(F)F)C=C1N=O
InChIInChI=1S/C14H16F3NO3/c1-12(2)5-6-13(3,14(15,16)17)8-10(18-20)9(7-12)11(19)21-4/h5-8H,1-4H3
InChIKeyRYMTVCPSEYRJEH-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.90
Rot. Bonds2

About methyl 3,3,6-trimethyl-8-nitroso-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate

methyl 3,3,6-trimethyl-8-nitroso-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate (PubChem CID 162604217) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is methyl 3,3,6-trimethyl-8-nitroso-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3,6-trimethyl-8-nitroso-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate
PubChem CID162604217
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Namemethyl 3,3,6-trimethyl-8-nitroso-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)C=CC(C)(C(F)(F)F)C=C1N=O
InChIInChI=1S/C14H16F3NO3/c1-12(2)5-6-13(3,14(15,16)17)8-10(18-20)9(7-12)11(19)21-4/h5-8H,1-4H3
InChIKeyRYMTVCPSEYRJEH-UHFFFAOYSA-N
XLogP3.90
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,6-trimethyl-8-nitroso-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate?
The IUPAC name of methyl 3,3,6-trimethyl-8-nitroso-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate (CID 162604217) is methyl 3,3,6-trimethyl-8-nitroso-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate.
What is the SMILES notation for methyl 3,3,6-trimethyl-8-nitroso-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate?
The canonical SMILES for methyl 3,3,6-trimethyl-8-nitroso-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate is COC(=O)C1=CC(C)(C)C=CC(C)(C(F)(F)F)C=C1N=O.
What is the InChIKey of methyl 3,3,6-trimethyl-8-nitroso-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate?
The InChIKey is RYMTVCPSEYRJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-12(2)5-6-13(3,14(15,16)17)8-10(18-20)9(7-12)11(19)21-4/h5-8H,1-4H3.
What are the key properties of methyl 3,3,6-trimethyl-8-nitroso-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate?
methyl 3,3,6-trimethyl-8-nitroso-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,6-trimethyl-8-nitroso-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate is sourced from PubChem (CID 162604217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).