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

C13H17F3O3 — CID 70873417

IUPAC2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one
SMILESCC1=CC2(CC(C)(C(F)(F)F)C1=O)OC(C)C(C)O2
InChIInChI=1S/C13H17F3O3/c1-7-5-12(18-8(2)9(3)19-12)6-11(4,10(7)17)13(14,15)16/h5,8-9H,6H2,1-4H3
InChIKeyIVLKRZAQDXUHMG-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.99
Rot. Bonds

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

2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one (PubChem CID 70873417) has the molecular formula C13H17F3O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one.

Molecular Properties

Compound Name2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one
PubChem CID70873417
Molecular FormulaC13H17F3O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one
SMILESCC1=CC2(CC(C)(C(F)(F)F)C1=O)OC(C)C(C)O2
InChIInChI=1S/C13H17F3O3/c1-7-5-12(18-8(2)9(3)19-12)6-11(4,10(7)17)13(14,15)16/h5,8-9H,6H2,1-4H3
InChIKeyIVLKRZAQDXUHMG-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

1,4-Dioxaspiro[4.5]dec-6-en-8-one, 7,9,9-trimethyl-
CID 11769425
3,5-Dimethyl-5-trifluoromethyl-1,1-ethylenedioxy-2-cyclohexen-4-one
CID 11831832
2,6,8-Trimethyl-8-(trifluoromethyl)-1,3-dioxaspiro[3.5]non-5-en-7-one
CID 54527434
(2S,3S)-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 21681548
7-(Difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 71343758
6,6,7,10-Tetramethyl-1,4-dioxaspiro[4.5]dec-9-en-8-one
CID 11117312
2,7,9,9-Tetramethyl-1,4-dioxaspiro[4,5]dec-6-en-8-one
CID 13209183
7,9-Dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 19594449
(4S)-4-(2-methoxypropan-2-yloxy)-2,6,6-trimethylcyclohex-2-en-1-one
CID 54482750
4-(2-Methoxypropan-2-yloxy)-2,6,6-trimethylcyclohex-2-en-1-one
CID 57151081
2,3,7,9,9-Pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 70873388
6,9,9-Trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 139606262

Frequently Asked Questions

What is the IUPAC name of 2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one?
The IUPAC name of 2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one (CID 70873417) is 2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one.
What is the SMILES notation for 2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one?
The canonical SMILES for 2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one is CC1=CC2(CC(C)(C(F)(F)F)C1=O)OC(C)C(C)O2.
What is the InChIKey of 2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one?
The InChIKey is IVLKRZAQDXUHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O3/c1-7-5-12(18-8(2)9(3)19-12)6-11(4,10(7)17)13(14,15)16/h5,8-9H,6H2,1-4H3.
What are the key properties of 2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one?
2,3,7,9-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 2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one is sourced from PubChem (CID 70873417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).