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

C13H17F3O3 — CID 141351515

IUPAC2,2,3,3-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one
SMILESCC1(C)OC2(C=CC(=O)C(C(F)(F)F)C2)OC1(C)C
InChIInChI=1S/C13H17F3O3/c1-10(2)11(3,4)19-12(18-10)6-5-9(17)8(7-12)13(14,15)16/h5-6,8H,7H2,1-4H3
InChIKeyLMSRQIWKEJRHSW-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.99
Rot. Bonds

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

2,2,3,3-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one (PubChem CID 141351515) has the molecular formula C13H17F3O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2,2,3,3-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one.

Molecular Properties

Compound Name2,2,3,3-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one
PubChem CID141351515
Molecular FormulaC13H17F3O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name2,2,3,3-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one
SMILESCC1(C)OC2(C=CC(=O)C(C(F)(F)F)C2)OC1(C)C
InChIInChI=1S/C13H17F3O3/c1-10(2)11(3,4)19-12(18-10)6-5-9(17)8(7-12)13(14,15)16/h5-6,8H,7H2,1-4H3
InChIKeyLMSRQIWKEJRHSW-UHFFFAOYSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3,3-dimethyl-5-(trifluoromethyl)oxolan-2-one
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(1aS,4aR,8aR)-4a,8,8-trimethyl-1a,5,6,7-tetrahydro-1H-cyclopropa[j]naphthalen-2-one
CID 11481130
4-chloro-4-methyl-2-(trifluoromethyl)-3,3a-dihydro-2H-inden-1-one
CID 22173336
1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione
CID 58609523
6-ethenyl-4,4-dimethylcyclohex-2-en-1-one
CID 18320097
(3'aR,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydroindene]-1'-one
CID 15896740
6-(diethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320134
(3S,5S)-5-methyl-3-(trifluoromethyl)oxolan-2-one
CID 7159230
(4aR,7aS)-4a,6,6-trimethyl-7,7a-dihydro-5H-cyclopenta[b]pyran-2-one
CID 10583525
6-(1-hydroxyethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320357

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one?
The IUPAC name of 2,2,3,3-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one (CID 141351515) is 2,2,3,3-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one.
What is the SMILES notation for 2,2,3,3-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one?
The canonical SMILES for 2,2,3,3-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one is CC1(C)OC2(C=CC(=O)C(C(F)(F)F)C2)OC1(C)C.
What is the InChIKey of 2,2,3,3-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one?
The InChIKey is LMSRQIWKEJRHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O3/c1-10(2)11(3,4)19-12(18-10)6-5-9(17)8(7-12)13(14,15)16/h5-6,8H,7H2,1-4H3.
What are the key properties of 2,2,3,3-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one?
2,2,3,3-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one has a molecular weight of 278.27 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one is sourced from PubChem (CID 141351515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).