1-butan-2-yl-4-tert-butylbenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

C32H42F6O6 — CID 90816542

IUPAC1-butan-2-yl-4-tert-butylbenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H20F6O6.C14H22/c1-4-15(2,3)12(25)28-9-7-5-8-10(9)29-13(26)16(8,6-7)14(27)30-11(17(19,20)21)18(22,23)24;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5/h7-11H,4-6H2,1-3H3;7-11H,6H2,1-5H3
InChIKeyCOMYKMFXKZBGOM-UHFFFAOYSA-N
MW636.67 g/mol
LogP7.82
Rot. Bonds7

About 1-butan-2-yl-4-tert-butylbenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

1-butan-2-yl-4-tert-butylbenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (PubChem CID 90816542) has the molecular formula C32H42F6O6 and a molecular weight of 636.67 g/mol. Its IUPAC name is 1-butan-2-yl-4-tert-butylbenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

Molecular Properties

Compound Name1-butan-2-yl-4-tert-butylbenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
PubChem CID90816542
Molecular FormulaC32H42F6O6
Molecular Weight636.67 g/mol
Exact Mass636.29
IUPAC Name1-butan-2-yl-4-tert-butylbenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H20F6O6.C14H22/c1-4-15(2,3)12(25)28-9-7-5-8-10(9)29-13(26)16(8,6-7)14(27)30-11(17(19,20)21)18(22,23)24;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5/h7-11H,4-6H2,1-3H3;7-11H,6H2,1-5H3
InChIKeyCOMYKMFXKZBGOM-UHFFFAOYSA-N
XLogP7.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.67
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (CID 90816542) is 1-butan-2-yl-4-tert-butylbenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.
What is the SMILES notation for 1-butan-2-yl-4-tert-butylbenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The canonical SMILES for 1-butan-2-yl-4-tert-butylbenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-butan-2-yl-4-tert-butylbenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The InChIKey is COMYKMFXKZBGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6O6.C14H22/c1-4-15(2,3)12(25)28-9-7-5-8-10(9)29-13(26)16(8,6-7)14(27)30-11(17(19,20)21)18(22,23)24;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5/h7-11H,4-6H2,1-3H3;7-11H,6H2,1-5H3.
What are the key properties of 1-butan-2-yl-4-tert-butylbenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
1-butan-2-yl-4-tert-butylbenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate has a molecular weight of 636.67 g/mol, XLogP of 7.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-tert-butylbenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is sourced from PubChem (CID 90816542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).