8-ethynyl-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol

C15H19F3O3 — CID 86712502

IUPAC8-ethynyl-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESC#CC1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2
InChIInChI=1S/C15H19F3O3/c1-6-14(19)9(2)7-13(20-10(3)11(4)21-13)8-12(14,5)15(16,17)18/h1,7,10-11,19H,8H2,2-5H3
InChIKeyZNCRMDQBNCRWKB-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.79
Rot. Bonds

About 8-ethynyl-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol

8-ethynyl-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol (PubChem CID 86712502) has the molecular formula C15H19F3O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 8-ethynyl-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol.

Molecular Properties

Compound Name8-ethynyl-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
PubChem CID86712502
Molecular FormulaC15H19F3O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Name8-ethynyl-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESC#CC1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2
InChIInChI=1S/C15H19F3O3/c1-6-14(19)9(2)7-13(20-10(3)11(4)21-13)8-12(14,5)15(16,17)18/h1,7,10-11,19H,8H2,2-5H3
InChIKeyZNCRMDQBNCRWKB-UHFFFAOYSA-N
XLogP2.79
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-ethynyl-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The IUPAC name of 8-ethynyl-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol (CID 86712502) is 8-ethynyl-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol.
What is the SMILES notation for 8-ethynyl-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The canonical SMILES for 8-ethynyl-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol is C#CC1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2.
What is the InChIKey of 8-ethynyl-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The InChIKey is ZNCRMDQBNCRWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O3/c1-6-14(19)9(2)7-13(20-10(3)11(4)21-13)8-12(14,5)15(16,17)18/h1,7,10-11,19H,8H2,2-5H3.
What are the key properties of 8-ethynyl-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
8-ethynyl-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol has a molecular weight of 304.31 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethynyl-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol is sourced from PubChem (CID 86712502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).