[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate

C22H35F3O5 — CID 58030954

IUPAC[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1CC2CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C22H35F3O5/c1-8-20(5,6)17(26)28-16-11-13-9-14(16)10-15(13)12-21(7,22(23,24)25)30-18(27)29-19(2,3)4/h13-16H,8-12H2,1-7H3
InChIKeyIMCDTXJNLBRCGE-UHFFFAOYSA-N
MW436.51 g/mol
LogP6.04
Rot. Bonds6

About [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate

[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate (PubChem CID 58030954) has the molecular formula C22H35F3O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
PubChem CID58030954
Molecular FormulaC22H35F3O5
Molecular Weight436.51 g/mol
Exact Mass436.24
IUPAC Name[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1CC2CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C22H35F3O5/c1-8-20(5,6)17(26)28-16-11-13-9-14(16)10-15(13)12-21(7,22(23,24)25)30-18(27)29-19(2,3)4/h13-16H,8-12H2,1-7H3
InChIKeyIMCDTXJNLBRCGE-UHFFFAOYSA-N
XLogP6.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
The IUPAC name of [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate (CID 58030954) is [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
The canonical SMILES for [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2CC1CC2CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
The InChIKey is IMCDTXJNLBRCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3O5/c1-8-20(5,6)17(26)28-16-11-13-9-14(16)10-15(13)12-21(7,22(23,24)25)30-18(27)29-19(2,3)4/h13-16H,8-12H2,1-7H3.
What are the key properties of [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate has a molecular weight of 436.51 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58030954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).