dimethyl 9-(trifluoromethyl)-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate

C15H17F3O5 — CID 177248621

IUPACdimethyl 9-(trifluoromethyl)-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
SMILESCOC(=O)C1=COC2(CCC(C(F)(F)F)CC2)C(C(=O)OC)=C1
InChIInChI=1S/C15H17F3O5/c1-21-12(19)9-7-11(13(20)22-2)14(23-8-9)5-3-10(4-6-14)15(16,17)18/h7-8,10H,3-6H2,1-2H3
InChIKeyIVQICVCEDFLUHJ-UHFFFAOYSA-N
MW334.29 g/mol
LogP2.66
Rot. Bonds2

About dimethyl 9-(trifluoromethyl)-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate

dimethyl 9-(trifluoromethyl)-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate (PubChem CID 177248621) has the molecular formula C15H17F3O5 and a molecular weight of 334.29 g/mol. Its IUPAC name is dimethyl 9-(trifluoromethyl)-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-(trifluoromethyl)-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
PubChem CID177248621
Molecular FormulaC15H17F3O5
Molecular Weight334.29 g/mol
Exact Mass334.10
IUPAC Namedimethyl 9-(trifluoromethyl)-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
SMILESCOC(=O)C1=COC2(CCC(C(F)(F)F)CC2)C(C(=O)OC)=C1
InChIInChI=1S/C15H17F3O5/c1-21-12(19)9-7-11(13(20)22-2)14(23-8-9)5-3-10(4-6-14)15(16,17)18/h7-8,10H,3-6H2,1-2H3
InChIKeyIVQICVCEDFLUHJ-UHFFFAOYSA-N
XLogP2.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2E,4Z)-4,5,6-trifluorohexa-2,4-dien-2-yl] 4-(4-methylcyclohexyl)cyclohexa-1,3-diene-1-carboxylate
CID 141983379
Dimethyl 9-tert-butyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
CID 177248585
Dimethyl 10-methyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
CID 177248586
Dimethyl 2-methyl-2-pentylpyran-3,5-dicarboxylate
CID 177248587
dimethyl 2-cyclohexyl-2H-pyran-3,5-dicarboxylate
CID 177248593
Dimethyl 9-methyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
CID 177248595
Dimethyl 8,10-dimethyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
CID 177248596
Dimethyl 1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
CID 177248602
Dimethyl 9,9-dimethyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
CID 177248605
Dimethyl 11-methyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
CID 177248608
Diethyl 1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
CID 177248614

Frequently Asked Questions

What is the IUPAC name of dimethyl 9-(trifluoromethyl)-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate?
The IUPAC name of dimethyl 9-(trifluoromethyl)-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate (CID 177248621) is dimethyl 9-(trifluoromethyl)-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 9-(trifluoromethyl)-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate?
The canonical SMILES for dimethyl 9-(trifluoromethyl)-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate is COC(=O)C1=COC2(CCC(C(F)(F)F)CC2)C(C(=O)OC)=C1.
What is the InChIKey of dimethyl 9-(trifluoromethyl)-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate?
The InChIKey is IVQICVCEDFLUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O5/c1-21-12(19)9-7-11(13(20)22-2)14(23-8-9)5-3-10(4-6-14)15(16,17)18/h7-8,10H,3-6H2,1-2H3.
What are the key properties of dimethyl 9-(trifluoromethyl)-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate?
dimethyl 9-(trifluoromethyl)-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate has a molecular weight of 334.29 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-(trifluoromethyl)-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate is sourced from PubChem (CID 177248621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).